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BSE-PES/Data/diatomics/F2/TZ/f2_f2-11.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 10:05:27 2019
Host name : nazare078.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 1.100
*******************************************************************
*********** 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 0.55000000 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 0.5500000000
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.5500000000
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: 0.582095 0.000000
Max interatomic separation is 0.5821 Angstrom ( 1.1000 Bohr)
between atoms 2 and 1, "F _2" and "F _1".
Min YX interatomic separation is 0.5821 Angstrom ( 1.1000 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 0.582095
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 3.218657 0.000000 1.000000 0.000000
IC 3.218657 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 157015.48 MHz ( 5.237473 cm-1)
@ Nuclear repulsion energy : 73.636363636364 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 0.34 seconds
Total CPU time used in HERMIT: 0.36 seconds
Total wall time used in HERMIT: 0.11 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
*** Output from Huckel module :
Using EWMO model: F
Using EHT model: T
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
Huckel EHT eigenvalues for symmetry : 1
-26.697100 -2.324710 -0.502269
Huckel EHT eigenvalues for symmetry : 2
-1.035475
Huckel EHT eigenvalues for symmetry : 3
-1.035475
Huckel EHT eigenvalues for symmetry : 5
-26.497319 -1.208242 -0.140761
Huckel EHT eigenvalues for symmetry : 6
-0.424525
Huckel EHT eigenvalues for symmetry : 7
-0.424525
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 10:05:27 2019
Host name : nazare078.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 -191.980090677 8.75D+00 -1.92D+02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.910739
@ MULPOP F _1 0.00; F _2 0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -193.902194315 2.49D+00 -1.92D+00 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.895837
@ MULPOP F _1 0.00; F _2 0.00;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -194.097400519 1.02D+00 -1.95D-01 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.923311
@ MULPOP F _1 0.00; F _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -194.125428178 1.20D-01 -2.80D-02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.915002
@ MULPOP F _1 -0.00; F _2 -0.00;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -194.126638149 2.89D-02 -1.21D-03 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.915504
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 6 -194.126684810 2.96D-03 -4.67D-05 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.915326
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 7 -194.126685283 5.74D-04 -4.73D-07 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.915345
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 8 -194.126685292 2.53D-05 -8.83D-09 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.915340
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 9 -194.126685292 2.07D-06 -2.11D-11 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.915340
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 10 -194.126685292 2.48D-07 -2.27D-13 3 1 1 0 2 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -194.126685291993 2.48D-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 -26.67806866 -3.19850764 -1.27699603 0.67940493 0.75088385
1.70638923 2.40797214 3.28311816 5.60514942 6.71141432
7.10142356 8.61694290 9.86702282 14.30785953 17.39155284
22.56622782
2 B3u -1.73338732 0.60536886 2.57245589 3.36029810 6.41996087
7.61845382 8.40799118 10.46715453
3 B2u -1.73338732 0.60536886 2.57245589 3.36029810 6.41996087
7.61845382 8.40799118 10.46715453
4 B1g 1.70638923 6.71141432 8.61694290
5 B1u -26.58765470 -1.22990174 0.55435554 1.51809968 2.44459921
2.76799561 3.84766660 5.36857643 8.35696167 8.70938116
9.76621674 10.74079141 10.97816344 19.47959052 22.41629446
96.95419419
6 B2g -0.14534177 1.05101893 3.30527687 5.16959918 8.11803086
8.21405948 10.07014740 15.23928039
7 B3g -0.14534177 1.05101893 3.30527687 5.16959918 8.11803086
8.21405948 10.07014740 15.23928039
8 Au 2.76799561 8.35696167 10.97816344
E(LUMO) : 0.55435554 au (symmetry 5)
- E(HOMO) : -0.14534177 au (symmetry 6)
------------------------------------------
gap : 0.69969731 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.152 0.031
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -194.126685291993
@ Nuclear repulsion: 73.636363636364
@ Electronic energy: -267.763048928357
@ Final gradient norm: 0.000000248006
Date and time (Linux) : Wed Oct 9 10:05:27 2019
Host name : nazare078.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 0.7014 -0.0709 0.0298 -0.0742 -0.0009 0.0000 -0.1001
2 F :s -0.0017 0.6203 0.3205 0.0110 -0.1272 0.0000 -0.6909
3 F :s 0.0082 -0.0312 -0.0019 0.3943 -0.3451 -0.0000 0.9638
4 F :s -0.0026 -0.1730 0.1258 -1.7170 0.4642 -0.0000 -0.7266
5 F :pz -0.0205 -0.6474 0.7909 0.2302 0.1471 0.0000 0.3802
6 F :pz 0.0138 0.2592 -0.1831 0.2367 0.1721 -0.0000 -0.7666
7 F :pz 0.0081 0.2065 -0.1865 -0.4606 -1.7342 0.0000 1.2635
8 F :dxx -0.0004 -0.0083 0.0093 0.0487 -0.0173 -0.0084 0.0898
9 F :dyy -0.0004 -0.0083 0.0093 0.0487 -0.0173 0.0084 0.0898
10 F :dzz 0.0015 0.0243 -0.0192 0.0436 -0.0325 -0.0000 0.0205
11 F :dxx 0.0017 -0.0177 0.0084 0.2918 -0.1849 -0.2749 0.6248
12 F :dyy 0.0017 -0.0177 0.0084 0.2918 -0.1849 0.2749 0.6248
13 F :dzz -0.0013 -0.0196 0.0000 0.4016 -0.0656 0.0000 -0.2651
14 F :fxxz 0.0002 -0.0052 0.0012 -0.0196 -0.0143 0.0044 0.0212
15 F :fyyz 0.0002 -0.0052 0.0012 -0.0196 -0.0143 -0.0044 0.0212
16 F :fzzz 0.0001 -0.0110 0.0061 -0.0296 -0.0392 0.0000 0.1319
Orbital 8 9 10 11 12 13
1 F :s -0.5798 0.3089 0.0000 0.4844 0.0000 1.1425
2 F :s -2.5838 1.3454 0.0000 1.6986 0.0000 3.4314
3 F :s 0.4043 0.9526 -0.0000 -1.6359 -0.0000 -2.2275
4 F :s -0.4473 -1.0397 -0.0000 -0.3802 -0.0000 -0.2160
5 F :pz -1.0181 -1.6624 -0.0000 0.2982 -0.0000 0.5845
6 F :pz 1.6012 3.7423 0.0000 1.3961 0.0000 -4.6396
7 F :pz -0.0985 1.0186 0.0000 -0.8329 0.0000 -0.1684
8 F :dxx 0.0885 0.0281 0.1789 0.0057 0.3598 -0.2127
9 F :dyy 0.0885 0.0281 -0.1789 0.0057 -0.3598 -0.2127
10 F :dzz 0.1323 0.1370 -0.0000 -0.2361 -0.0000 -0.5427
11 F :dxx 0.5222 0.4560 -0.1417 -0.3538 -0.1232 -0.7646
12 F :dyy 0.5222 0.4560 0.1417 -0.3538 0.1232 -0.7646
13 F :dzz 0.8908 -1.0974 0.0000 0.3077 -0.0000 0.2728
14 F :fxxz -0.1099 -0.1061 -0.2406 -0.1186 0.2025 0.6350
15 F :fyyz -0.1099 -0.1061 0.2406 -0.1186 -0.2025 0.6350
16 F :fzzz -0.1919 -0.1959 -0.0000 -0.5169 -0.0000 0.4502
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.8045 -0.1592 -0.2663 -2.0564 -0.0000 0.5946 0.3222
2 F :px -0.1199 -0.5974 1.0829 3.3661 0.0000 -1.2838 2.6892
3 F :px -0.2088 0.7630 -0.1880 0.1914 -0.0000 -0.0420 -0.4464
4 F :dxz -0.0424 0.0311 0.0145 0.0463 -0.0000 0.7151 0.0671
5 F :dxz -0.0284 0.0137 0.7955 -0.2149 0.0000 -0.5120 -0.1269
6 F :fxxx 0.0002 0.0477 -0.0480 -0.2493 -0.1259 0.1188 -0.5107
7 F :fxyy 0.0002 0.0477 -0.0480 -0.2493 0.3778 0.1188 -0.5107
8 F :fxzz 0.0107 0.0456 -0.0807 -0.3054 -0.0000 0.1312 -0.4631
Orbital 8
1 F :px -1.6371
2 F :px 1.4653
3 F :px 0.4978
4 F :dxz 0.3054
5 F :dxz -0.5892
6 F :fxxx -0.2835
7 F :fxyy -0.2835
8 F :fxzz 0.5791
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.8045 -0.1592 -0.2663 -2.0564 -0.0000 0.5946 0.3222
2 F :py -0.1199 -0.5974 1.0829 3.3661 0.0000 -1.2838 2.6892
3 F :py -0.2088 0.7630 -0.1880 0.1914 0.0000 -0.0420 -0.4464
4 F :dyz -0.0424 0.0311 0.0145 0.0463 0.0000 0.7151 0.0671
5 F :dyz -0.0284 0.0137 0.7955 -0.2149 -0.0000 -0.5120 -0.1269
6 F :fxxy 0.0002 0.0477 -0.0480 -0.2493 0.3778 0.1188 -0.5107
7 F :fyyy 0.0002 0.0477 -0.0480 -0.2493 -0.1259 0.1188 -0.5107
8 F :fyzz 0.0107 0.0456 -0.0807 -0.3054 -0.0000 0.1312 -0.4631
Orbital 8
1 F :py -1.6371
2 F :py 1.4653
3 F :py 0.4978
4 F :dyz 0.3054
5 F :dyz -0.5892
6 F :fxxy -0.2835
7 F :fyyy -0.2835
8 F :fyzz 0.5791
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3
1 F :dxy 0.0168 -0.3579 0.7197
2 F :dxy 0.5499 0.2834 -0.2463
3 F :fxyz -0.0087 0.4812 0.4050
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7048 0.0021 0.0459 0.0743 0.0633 -0.0000 -0.2126
2 F :s -0.0085 0.6150 0.3893 -0.0022 -0.0964 -0.0000 -1.2499
3 F :s 0.0098 -0.0139 -0.2140 -0.7717 -0.1557 -0.0000 1.7952
4 F :s -0.0034 0.3122 13.5553 25.7048 7.4400 0.0000 -20.9676
5 F :pz -0.0233 0.4094 0.0926 -0.1892 0.0137 0.0000 -0.8612
6 F :pz 0.0164 -0.0355 -0.2052 -1.5708 0.6648 0.0000 1.1856
7 F :pz 0.0085 -0.1225 -4.3388 -6.0230 -2.0363 -0.0000 4.6668
8 F :dxx -0.0001 0.0034 -0.0162 -0.0763 -0.0267 -0.0008 0.1688
9 F :dyy -0.0001 0.0034 -0.0162 -0.0763 -0.0267 0.0008 0.1688
10 F :dzz 0.0029 -0.0063 -0.0309 -0.0425 -0.0350 0.0000 0.1099
11 F :dxx 0.0010 0.0057 -0.2515 -0.7597 -0.4629 -0.5943 1.6602
12 F :dyy 0.0010 0.0057 -0.2515 -0.7597 -0.4629 0.5943 1.6602
13 F :dzz 0.0013 -0.0166 -0.1142 -0.5465 0.2702 -0.0000 1.4484
14 F :fxxz -0.0003 -0.0000 -0.0124 0.0479 -0.0786 0.0463 -0.0722
15 F :fyyz -0.0003 -0.0000 -0.0124 0.0479 -0.0786 -0.0463 -0.0722
16 F :fzzz -0.0011 0.0022 -0.0146 0.0330 -0.0810 0.0000 -0.0640
Orbital 8 9 10 11 12
1 F :s 0.2866 0.0000 0.2576 0.0028 0.5095
2 F :s 1.6315 0.0000 0.3526 0.2399 1.0336
3 F :s -0.8760 0.0000 -3.8106 -0.5738 -4.6067
4 F :s 7.5569 -0.0000 11.0490 -4.5871 9.8903
5 F :pz -2.1151 -0.0000 -0.7223 0.5008 -0.2660
6 F :pz 2.8960 -0.0000 2.3454 0.4342 8.3672
7 F :pz -1.1872 0.0000 -1.7751 0.8406 -2.0331
8 F :dxx 0.0178 -0.2540 -0.3632 -0.0245 -0.2282
9 F :dyy 0.0178 0.2540 -0.3632 -0.0245 -0.2282
10 F :dzz -0.3832 -0.0000 -0.2754 0.0646 -1.0038
11 F :dxx -0.9520 0.4985 -1.4398 0.4357 -1.9133
12 F :dyy -0.9520 -0.4985 -1.4398 0.4357 -1.9133
13 F :dzz -0.4539 0.0000 -2.0720 -0.1222 -2.3017
14 F :fxxz -0.2892 -0.4108 0.1191 -0.5760 -0.9328
15 F :fyyz -0.2892 0.4108 0.1191 -0.5760 -0.9328
16 F :fzzz -0.1846 -0.0000 0.2569 0.1753 -0.6124
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.7371 0.3895 -0.9175 2.7936 -0.0000 0.7704 -0.9772
2 F :px 0.1114 0.3962 -2.7320 -9.0623 0.0000 1.0526 9.4921
3 F :px 0.5958 -2.3407 -1.1212 -0.6508 0.0000 0.6414 -0.1800
4 F :dxz 0.0141 0.0162 0.1031 0.2028 -0.0000 0.0394 -0.2716
5 F :dxz -0.0183 0.3723 2.9283 2.9580 -0.0000 -2.0527 -2.5335
6 F :fxxx 0.0019 -0.0393 -0.0061 0.3476 -0.1742 0.1040 -0.8302
7 F :fxyy 0.0019 -0.0393 -0.0061 0.3476 0.5226 0.1040 -0.8302
8 F :fxzz 0.0011 -0.0782 -0.2155 0.0723 0.0000 0.8565 -0.2222
Orbital 8
1 F :px 2.1863
2 F :px -0.7263
3 F :px -0.1291
4 F :dxz -1.6831
5 F :dxz -1.3499
6 F :fxxx 0.1986
7 F :fxyy 0.1986
8 F :fxzz 1.0715
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.7371 0.3895 -0.9175 2.7936 -0.0000 0.7704 -0.9772
2 F :py 0.1114 0.3962 -2.7320 -9.0623 0.0000 1.0526 9.4921
3 F :py 0.5958 -2.3407 -1.1212 -0.6508 0.0000 0.6414 -0.1800
4 F :dyz 0.0141 0.0162 0.1031 0.2028 -0.0000 0.0394 -0.2716
5 F :dyz -0.0183 0.3723 2.9283 2.9580 -0.0000 -2.0527 -2.5335
6 F :fxxy 0.0019 -0.0393 -0.0061 0.3476 0.5226 0.1040 -0.8302
7 F :fyyy 0.0019 -0.0393 -0.0061 0.3476 -0.1742 0.1040 -0.8302
8 F :fyzz 0.0011 -0.0782 -0.2155 0.0723 0.0000 0.8565 -0.2222
Orbital 8
1 F :py 2.1863
2 F :py -0.7263
3 F :py -0.1291
4 F :dyz -1.6831
5 F :dyz -1.3499
6 F :fxxy 0.1986
7 F :fyyy 0.1986
8 F :fyzz 1.0715
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3
1 F :dxy 0.0016 -0.5080 0.7982
2 F :dxy 1.1886 0.9969 0.4051
3 F :fxyz -0.0925 -0.8216 -1.1639
Total CPU time used in SIRIUS : 0.19 seconds
Total wall time used in SIRIUS : 0.04 seconds
Date and time (Linux) : Wed Oct 9 10:05:27 2019
Host name : nazare078.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 : -194.6458653833227004
Iter. 1: Coupled cluster CC2 energy : -194.6458397003708285
Iter. 2: Coupled cluster CC2 energy : -194.6473254334171941
Iter. 3: Coupled cluster CC2 energy : -194.6474676975152533
Iter. 4: Coupled cluster CC2 energy : -194.6474467264898749
Iter. 5: Coupled cluster CC2 energy : -194.6474463459642266
Iter. 6: Coupled cluster CC2 energy : -194.6474469562567720
Iter. 7: Coupled cluster CC2 energy : -194.6474469973796886
Iter. 8: Coupled cluster CC2 energy : -194.6474469880972435
CC2 energy converged to within 0.10D-07 is -194.647446988097
Final 2-norm of the CC vector function: 6.45520534D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -194.1266852920
Total MP2 energy: -194.6458653833
Total CC2 energy: -194.6474469881
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20587
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 89
Start vector guessed from diagonal
... selected element no. 82
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7779340678 21.1686628102
2 0.9390056158 25.5516425863
3 1.3265550255 36.0973984748
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -193.869512920250202
@@ 1 2 -193.708441372318845
@@ 1 3 -193.320891962586217
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.1687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5604 %
Double Excitation Contribution : 1.4396 %
||T1||/||T2|| : 8.2742
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 | | 0.701331 |
| 7 7 | 1 1 | 89 | | -0.701329 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | 0.039069 |
| 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.039068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.198555
Printed all double excitations greater than 0.023997
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.5516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6283 %
Double Excitation Contribution : 2.3717 %
||T1||/||T2|| : 6.4159
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 | | 0.678767 |
| 7 7 | 1 1 | 89 | | 0.678766 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | 0.043544 |
| 7 6 7 6 | 1 1 1 1 | 89 82 | 3998 | 0.071123 |
| 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | 0.043544 |
| 3 2 7 6 | 1 1 1 1 | 90 83 | 14286 | 0.035470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.197614
Printed all double excitations greater than 0.030801
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.0974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5487 %
Double Excitation Contribution : 9.4513 %
||T1||/||T2|| : 3.0953
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 68 | | -0.927886 |
+-----------------------------------------------------------------------------+
| 6 5 6 5 | 1 1 1 2 | 82 68 | 3389 | -0.087916 |
| 7 5 7 5 | 1 1 1 2 | 89 68 | 3984 | -0.087917 |
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.160592 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.160597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.190314
Printed all double excitations greater than 0.061486
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41079
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 89
Start vector guessed from diagonal
... selected element no. 82
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7093907331 19.3035037946
2 0.7441485970 20.2493133828
3 1.2666683534 34.4677992319
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -193.938056254950538
@@ 1 2 -193.903298391079460
@@ 1 3 -193.380778634663557
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.3035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5896 %
Double Excitation Contribution (+/-): 0.2129 % / 0.1975 %
||T1||/||T2|| : 15.5786
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 | | 0.699590 |
| 7 7 | 1 1 | 89 | | 0.699590 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | 0.026706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.199589
Printed all double excitations greater than 0.012812
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.2493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5015 %
Double Excitation Contribution (+/-): 0.1398 % / 0.3587 %
||T1||/||T2|| : 14.1282
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 | | 0.703993 |
| 7 7 | 1 1 | 89 | | -0.703993 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | 0.031112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.199501
Printed all double excitations greater than 0.014121
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.4678 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7716 %
Double Excitation Contribution (+/-): 0.3460 % / 0.8825 %
||T1||/||T2|| : 8.9668
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 | | -0.393089 |
| 5 5 | 1 2 | 68 | | -0.890423 |
+-----------------------------------------------------------------------------+
| 6 5 6 5 | 1 1 1 2 | 82 68 | (+) 3389 | -0.026290 |
| 6 5 6 5 | 1 1 1 2 | 82 68 | (-) 3389 | -0.039835 |
| 7 5 7 5 | 1 1 1 2 | 89 68 | (+) 3984 | -0.026290 |
| 7 5 7 5 | 1 1 1 2 | 89 68 | (-) 3984 | -0.039835 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.198768
Printed all double excitations greater than 0.022167
*******************************************************************************
--------------------------
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.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3337914344 9.0829269669
2 1.2475617651 33.9478825163
3 1.3684992361 37.2387585045
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -194.313655553716444
@@ 2 2 -193.399885222978810
@@ 2 3 -193.278947752001130
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0829 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9319 %
Double Excitation Contribution : 3.0681 %
||T1||/||T2|| : 5.6208
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 | | 0.982938 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | 0.040956 |
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | 0.095127 |
| 6 5 5 5 | 7 5 1 2 | 44 72 | 4872 | 0.035196 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | 0.080425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.196908
Printed all double excitations greater than 0.035032
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.9479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0667 %
Double Excitation Contribution : 3.9333 %
||T1||/||T2|| : 4.9420
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 | | -0.976754 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.041179 |
| 5 5 6 5 | 7 7 1 2 | 58 74 | 5022 | -0.081747 |
| 5 5 6 5 | 14 7 1 2 | 65 74 | 5029 | -0.062586 |
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.084976 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | -0.051946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.196027
Printed all double excitations greater than 0.039665
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.2388 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8939 %
Double Excitation Contribution : 4.1061 %
||T1||/||T2|| : 4.8326
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 | | -0.972573 |
+-----------------------------------------------------------------------------+
| 5 1 6 1 | 14 7 1 2 | 65 20 | 1357 | -0.057207 |
| 5 1 6 1 | 1 8 1 2 | 52 21 | 1412 | -0.079051 |
| 5 1 6 1 | 8 8 1 2 | 59 21 | 1419 | -0.074985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.195851
Printed all double excitations greater than 0.040527
*******************************************************************************
--------------------------
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.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3153100617 8.5800232343
2 1.2086856990 32.8900109459
3 1.3531727240 36.8217028958
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -194.332136926394497
@@ 2 2 -193.438761289050035
@@ 2 3 -193.294274264074545
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0201 %
Double Excitation Contribution (+/-): 0.3099 % / 0.6700 %
||T1||/||T2|| : 10.0524
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 | | 0.991573 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | -0.041971 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | 0.034930 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | -0.039863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.199018
Printed all double excitations greater than 0.019798
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.8900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0045 %
Double Excitation Contribution (+/-): 0.3030 % / 0.6926 %
||T1||/||T2|| : 9.9723
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 | | 0.972588 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | -0.024334 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | 0.022716 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | -0.021480 |
| 5 5 6 5 | 7 7 1 2 | 58 74 | (-) 5022 | -0.030172 |
| 5 5 6 5 | 14 7 1 2 | 65 74 | (+) 5029 | 0.023372 |
| 5 5 6 5 | 14 7 1 2 | 65 74 | (-) 5029 | -0.030332 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | -0.022418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.199002
Printed all double excitations greater than 0.019955
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.8217 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6855 %
Double Excitation Contribution (+/-): 0.3514 % / 0.9631 %
||T1||/||T2|| : 8.6645
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 | | 0.970478 |
+-----------------------------------------------------------------------------+
| 5 1 6 1 | 1 8 1 2 | 52 21 | (+) 1412 | 0.025820 |
| 5 1 6 1 | 1 8 1 2 | 52 21 | (-) 1412 | -0.040500 |
| 5 1 6 1 | 8 8 1 2 | 59 21 | (+) 1419 | 0.029637 |
| 5 1 6 1 | 8 8 1 2 | 59 21 | (-) 1419 | -0.036959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.198681
Printed all double excitations greater than 0.022930
*******************************************************************************
--------------------------
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.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3337913728 9.0829252916
2 1.2475618188 33.9478839774
3 1.3684991034 37.2387548938
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -194.313655615282016
@@ 3 2 -193.399885169286051
@@ 3 3 -193.278947884689757
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0829 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9319 %
Double Excitation Contribution : 3.0681 %
||T1||/||T2|| : 5.6208
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 | | 0.982938 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | 0.040954 |
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | 0.080426 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | 0.095128 |
| 5 5 7 5 | 3 9 1 2 | 57 76 | 5157 | 0.035196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.196908
Printed all double excitations greater than 0.035032
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.9479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0667 %
Double Excitation Contribution : 3.9333 %
||T1||/||T2|| : 4.9420
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 | | -0.976754 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 3 12 1 2 | 3 79 | 5307 | -0.062586 |
| 3 5 1 5 | 3 12 2 2 | 10 79 | 5314 | -0.081747 |
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.041178 |
| 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | -0.051943 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.084976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.196027
Printed all double excitations greater than 0.039665
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.2388 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8940 %
Double Excitation Contribution : 4.1060 %
||T1||/||T2|| : 4.8327
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 | | -0.972568 |
+-----------------------------------------------------------------------------+
| 8 1 6 1 | 1 8 1 2 | 52 21 | 1412 | -0.074982 |
| 5 1 7 1 | 11 7 1 2 | 65 20 | 1357 | -0.057207 |
| 5 1 7 1 | 5 8 1 2 | 59 21 | 1419 | -0.079047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.195851
Printed all double excitations greater than 0.040527
*******************************************************************************
--------------------------
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.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3153099171 8.5800192991
2 1.2086858043 32.8900138107
3 1.3531725799 36.8216989739
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -194.332137071008503
@@ 3 2 -193.438761183768378
@@ 3 3 -193.294274408202625
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0201 %
Double Excitation Contribution (+/-): 0.3099 % / 0.6700 %
||T1||/||T2|| : 10.0523
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 | | 0.991573 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | -0.039862 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | -0.041971 |
| 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | -0.034930 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.199018
Printed all double excitations greater than 0.019798
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.8900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0045 %
Double Excitation Contribution (+/-): 0.3030 % / 0.6926 %
||T1||/||T2|| : 9.9723
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 | | -0.972587 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 3 12 1 2 | 3 79 | (-) 5307 | 0.030332 |
| 3 5 1 5 | 3 12 2 2 | 10 79 | (-) 5314 | 0.030172 |
| 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | 0.021478 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | 0.024332 |
| 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | 0.022714 |
| 4 5 1 6 | 1 8 3 1 | 7 59 | (+) 8961 | 0.023373 |
| 1 1 7 5 | 4 10 1 2 | 59 79 | (-) 14747 | 0.022419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.199002
Printed all double excitations greater than 0.019955
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.8217 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6856 %
Double Excitation Contribution (+/-): 0.3514 % / 0.9630 %
||T1||/||T2|| : 8.6650
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 | | 0.970476 |
+-----------------------------------------------------------------------------+
| 8 1 6 1 | 1 8 1 2 | 52 21 | (+) 1412 | 0.029636 |
| 8 1 6 1 | 1 8 1 2 | 52 21 | (-) 1412 | -0.036957 |
| 5 1 7 1 | 5 8 1 2 | 59 21 | (+) 1419 | 0.025819 |
| 5 1 7 1 | 5 8 1 2 | 59 21 | (-) 1419 | -0.040498 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.198681
Printed all double excitations greater than 0.022929
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 17504
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 30
Start vector guessed from diagonal
... selected element no. 37
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7705086614 20.9666072213
2 0.7779338732 21.1686575131
3 1.3995565380 38.0838706788
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -193.876938326739690
@@ 4 2 -193.869513114915122
@@ 4 3 -193.247890450106866
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.9666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3278 %
Double Excitation Contribution : 1.6722 %
||T1||/||T2|| : 7.6683
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 | | -0.700262 |
| 7 6 | 1 1 | 30 | | 0.700262 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.035121 |
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.035121 |
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.035121 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.035121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.198321
Printed all double excitations greater than 0.025862
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0553 %
Double Excitation Contribution : 1.9447 %
||T1||/||T2|| : 7.1008
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 | | 0.699531 |
| 7 6 | 1 1 | 30 | | 0.699531 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.036014 |
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.041927 |
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | 0.036014 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | 0.041927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.198046
Printed all double excitations greater than 0.027890
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.0839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0325 %
Double Excitation Contribution : 99.9675 %
||T1||/||T2|| : 0.0180
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 | | -0.012402 |
| 7 6 | 1 1 | 30 | | -0.012402 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | 0.999816 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.003606
Printed all double excitations greater than 0.199967
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 34965
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 30
Start vector guessed from diagonal
... selected element no. 37
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7441485970 20.2493133827
2 0.7703491647 20.9622670970
3 1.3995538037 38.0837962763
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -193.903298391080170
@@ 4 2 -193.877097823378023
@@ 4 3 -193.247893184350090
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.2493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5015 %
Double Excitation Contribution (+/-): 0.1398 % / 0.3587 %
||T1||/||T2|| : 14.1282
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 | | 0.703993 |
| 7 6 | 1 1 | 30 | | 0.703993 |
+-----------------------------------------------------------------------------+
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | -0.017016 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | -0.017016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9959
Printed all single excitations greater than 0.199501
Printed all double excitations greater than 0.014121
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.9623 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4091 %
Double Excitation Contribution (+/-): 0.1454 % / 0.4455 %
||T1||/||T2|| : 12.9704
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 | | 0.704141 |
| 7 6 | 1 1 | 30 | | -0.704141 |
+-----------------------------------------------------------------------------+
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.020626 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | -0.020626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.199408
Printed all double excitations greater than 0.015374
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.0838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1278 %
Double Excitation Contribution (+/-): 0.0003 % / 99.8719 %
||T1||/||T2|| : 0.0358
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 | | 0.024522 |
| 7 6 | 1 1 | 30 | | -0.024522 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.999342 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9999
Printed all single excitations greater than 0.007151
Printed all double excitations greater than 0.199872
*******************************************************************************
--------------------------
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. 83
Start vector guessed from diagonal
... selected element no. 90
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3297710949 8.9735279657
2 0.3648257620 9.9274139787
3 1.3447302997 36.5919728435
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -194.317675893157798
@@ 5 2 -194.282621226125912
@@ 5 3 -193.302716688412062
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9735 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8121 %
Double Excitation Contribution : 2.1879 %
||T1||/||T2|| : 6.6862
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 | | 0.698832 |
| 3 7 | 1 1 | 90 | | -0.698830 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | 0.035452 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.061627 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | -0.035451 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.061626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.197800
Printed all double excitations greater than 0.029583
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5069 %
Double Excitation Contribution : 2.4931 %
||T1||/||T2|| : 6.2539
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 | | 0.697297 |
| 3 7 | 1 1 | 90 | | 0.697296 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | 0.049520 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.063383 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | 0.049520 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | 0.063383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.197491
Printed all double excitations greater than 0.031579
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.5920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9504 %
Double Excitation Contribution : 5.0496 %
||T1||/||T2|| : 4.3363
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 70 | | -0.298990 |
| 1 5 | 2 2 | 71 | | -0.256974 |
| 5 1 | 1 3 | 29 | | -0.888489 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | -0.057351 |
| 7 1 3 1 | 5 3 1 3 | 54 29 | 2742 | -0.086011 |
| 1 1 5 1 | 5 3 1 3 | 61 29 | 2749 | -0.086011 |
| 3 1 7 1 | 6 2 1 3 | 95 28 | 2687 | -0.052649 |
| 2 5 5 6 | 7 2 2 1 | 52 53 | 12708 | -0.059621 |
| 4 5 6 7 | 3 2 1 1 | 55 56 | 17539 | -0.059622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.194885
Printed all double excitations greater than 0.044943
*******************************************************************************
--------------------------
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. 83
Start vector guessed from diagonal
... selected element no. 90
Start vector guessed from diagonal
... selected element no.***
3 1.37183929D+00 1.92943590D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.28655465
2 0.31364266
3 1.37183929
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 0.01929436
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2865307084 7.7968971953
2 0.3136423308 8.5346419688
3 1.2818949187 34.8821351488
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -194.360916279657914
@@ 5 2 -194.333804657265262
@@ 5 3 -193.365552069425291
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4062 %
Double Excitation Contribution (+/-): 0.2043 % / 0.3895 %
||T1||/||T2|| : 12.9390
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 | | 0.702655 |
| 3 7 | 1 1 | 90 | | 0.702654 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 83 | (+) 7879 | 0.020147 |
| 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | -0.017271 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.020495 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | -0.017271 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | -0.020495 |
| 2 7 7 6 | 1 1 1 1 | 37 30 | (+) 19652 | -0.020147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.199405
Printed all double excitations greater than 0.015411
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3423 %
Double Excitation Contribution (+/-): 0.1856 % / 0.4721 %
||T1||/||T2|| : 12.2904
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 | | 0.703976 |
| 3 7 | 1 1 | 90 | | -0.703976 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | -0.023927 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.020918 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | 0.023927 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.020918 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9966
Printed all single excitations greater than 0.199341
Printed all double excitations greater than 0.016219
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.8821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8668 %
Double Excitation Contribution (+/-): 0.3547 % / 0.7784 %
||T1||/||T2|| : 9.3406
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 70 | | 0.633019 |
| 5 1 | 1 3 | 29 | | 0.745181 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 5 3 1 3 | 54 29 | (+) 2742 | 0.027837 |
| 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.034023 |
| 1 1 5 1 | 5 3 1 3 | 61 29 | (+) 2749 | 0.027837 |
| 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.034023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.198864
Printed all double excitations greater than 0.021290
*******************************************************************************
--------------------------
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.***
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3914689431 10.6524118169
2 0.4782277268 13.0132384144
3 1.2838396014 34.9350526565
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -194.255978045001257
@@ 6 2 -194.169219261274549
@@ 6 3 -193.363607386739659
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7811 %
Double Excitation Contribution : 2.2189 %
||T1||/||T2|| : 6.6383
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 | | 0.941621 |
| 1 6 | 2 1 | 54 | | -0.297759 |
+-----------------------------------------------------------------------------+
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | 0.068029 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | 0.054104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.197769
Printed all double excitations greater than 0.029792
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2467 %
Double Excitation Contribution : 2.7533 %
||T1||/||T2|| : 5.9430
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 | | 0.293868 |
| 1 6 | 2 1 | 54 | | 0.939770 |
+-----------------------------------------------------------------------------+
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.035179 |
| 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | 0.079206 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | 0.066756 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | 0.033190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.197227
Printed all double excitations greater than 0.033186
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.9351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7194 %
Double Excitation Contribution : 1.2806 %
||T1||/||T2|| : 8.7801
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 3 1 | 55 | | -0.702343 |
| 4 7 | 1 1 | 66 | | -0.702337 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 1 3 | 8 21 | 1928 | -0.005366 |
| 5 2 1 1 | 5 7 2 3 | 19 21 | 1939 | -0.005366 |
| 7 2 3 1 | 7 5 1 2 | 56 12 | 1112 | 0.006122 |
| 1 2 5 1 | 11 5 1 2 | 67 12 | 1123 | 0.006122 |
| 1 2 5 1 | 12 7 1 2 | 68 14 | 1316 | -0.006952 |
| 1 2 5 1 | 10 7 2 2 | 79 14 | 1327 | -0.006951 |
| 1 2 5 1 | 7 7 2 3 | 76 21 | 1996 | 0.005676 |
| 2 2 6 1 | 5 7 1 3 | 87 21 | 2007 | 0.005676 |
| 5 1 1 2 | 11 10 1 1 | 11 31 | 2891 | -0.010737 |
| 5 1 1 2 | 3 10 3 1 | 31 31 | 2911 | 0.006843 |
| 5 1 1 2 | 14 10 3 1 | 42 31 | 2922 | 0.006858 |
| 1 1 5 2 | 12 10 1 1 | 68 31 | 2948 | 0.005646 |
| 3 1 7 2 | 7 9 1 1 | 96 30 | 2880 | -0.013676 |
| 5 4 1 3 | 7 2 1 1 | 7 36 | 3367 | -0.013675 |
| 5 4 1 3 | 13 2 2 1 | 27 36 | 3387 | 0.006858 |
| 5 4 1 3 | 10 2 3 1 | 38 36 | 3398 | 0.006842 |
| 1 4 5 3 | 6 2 2 1 | 75 36 | 3435 | 0.005646 |
| 3 4 7 3 | 3 1 1 1 | 92 35 | 3356 | -0.010737 |
| 5 6 1 5 | 12 6 1 2 | 12 50 | 4716 | -0.009648 |
| 5 6 1 5 | 9 6 2 2 | 23 50 | 4727 | -0.009648 |
| 6 6 2 5 | 2 7 1 2 | 44 51 | 4844 | -0.007852 |
| 7 6 3 5 | 3 7 1 2 | 52 51 | 4852 | 0.010311 |
| 1 6 5 5 | 7 7 1 2 | 63 51 | 4863 | -0.010311 |
| 1 6 5 5 | 4 7 2 2 | 73 51 | 4873 | -0.006683 |
| 2 6 6 5 | 1 7 1 2 | 83 51 | 4883 | 0.009324 |
| 3 6 7 5 | 5 7 1 2 | 94 51 | 4894 | -0.009324 |
| 5 5 1 6 | 7 2 1 1 | 7 53 | 4999 | 0.004806 |
| 5 5 1 6 | 9 8 2 1 | 23 59 | 5591 | -0.005323 |
| 5 5 1 6 | 4 8 3 1 | 32 59 | 5600 | 0.005424 |
| 5 5 1 6 | 4 9 1 1 | 4 60 | 5668 | -0.012965 |
| 5 5 1 6 | 1 9 2 1 | 15 60 | 5679 | -0.008996 |
| 5 5 1 6 | 7 9 3 1 | 35 60 | 5699 | 0.012349 |
| 5 5 1 6 | 6 10 1 1 | 6 61 | 5766 | 0.004541 |
| 5 5 1 6 | 7 10 1 1 | 7 61 | 5767 | 0.005159 |
| 5 5 1 6 | 5 13 2 1 | 19 64 | 6067 | 0.005322 |
| 5 5 1 6 | 11 13 3 1 | 39 64 | 6087 | 0.005425 |
| 5 5 1 6 | 11 14 1 1 | 11 65 | 6155 | -0.012964 |
| 5 5 1 6 | 3 14 3 1 | 31 65 | 6175 | 0.010690 |
| 5 5 1 6 | 14 14 3 1 | 42 65 | 6186 | 0.012349 |
| 6 5 2 6 | 4 9 1 1 | 46 60 | 5710 | 0.010689 |
| 7 5 3 6 | 7 13 1 1 | 56 64 | 6104 | -0.016583 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | 0.016599 |
| 1 5 5 6 | 5 8 1 1 | 61 59 | 5629 | -0.010502 |
| 1 5 5 6 | 7 8 1 1 | 63 59 | 5631 | 0.011818 |
| 1 5 5 6 | 3 9 2 1 | 72 60 | 5736 | 0.012141 |
| 1 5 5 6 | 5 10 2 1 | 74 61 | 5834 | -0.005758 |
| 1 5 5 6 | 6 10 2 1 | 75 61 | 5835 | -0.005197 |
| 1 5 5 6 | 1 13 1 1 | 57 64 | 6105 | 0.010515 |
| 1 5 5 6 | 1 13 2 1 | 70 64 | 6118 | 0.011818 |
| 1 5 5 6 | 10 14 2 1 | 79 65 | 6223 | 0.012141 |
| 2 5 6 6 | 4 10 1 1 | 86 61 | 5846 | 0.005197 |
| 3 5 7 6 | 3 1 1 1 | 92 52 | 4988 | 0.004806 |
| 3 5 7 6 | 7 13 1 1 | 96 64 | 6144 | -0.008997 |
| 5 8 1 7 | 2 1 1 1 | 2 66 | 6242 | -0.004541 |
| 5 8 1 7 | 14 1 1 1 | 14 66 | 6254 | 0.005159 |
| 5 8 1 7 | 12 1 3 1 | 40 66 | 6280 | -0.006917 |
| 7 8 3 7 | 2 1 1 1 | 51 66 | 6291 | 0.006917 |
| 1 8 5 7 | 2 1 2 1 | 71 66 | 6311 | -0.005313 |
| 1 8 5 7 | 13 1 2 1 | 82 66 | 6322 | 0.005313 |
| 6 5 1 5 | 2 10 1 2 | 2 77 | 11698 | 0.005685 |
| 6 5 1 5 | 4 10 1 2 | 4 77 | 11700 | 0.007392 |
| 6 5 1 5 | 2 10 2 2 | 9 77 | 11705 | 0.004628 |
| 6 5 1 5 | 4 10 2 2 | 11 77 | 11707 | 0.007533 |
| 5 5 2 5 | 10 10 1 2 | 31 77 | 11727 | 0.006402 |
| 2 5 5 5 | 2 12 2 1 | 47 65 | 10927 | -0.006483 |
| 2 5 5 5 | 1 9 2 2 | 46 76 | 11674 | 0.004922 |
| 2 5 5 5 | 6 10 1 2 | 44 77 | 11740 | -0.010846 |
| 2 5 5 5 | 1 10 2 2 | 46 77 | 11742 | -0.008122 |
| 2 5 5 5 | 6 10 2 2 | 51 77 | 11747 | -0.009301 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.009433 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | 0.009428 |
| 1 5 6 5 | 5 9 1 2 | 57 76 | 11685 | -0.009774 |
| 1 5 6 5 | 6 9 1 2 | 58 76 | 11686 | 0.004605 |
| 1 5 6 5 | 7 9 1 2 | 59 76 | 11687 | 0.009846 |
| 1 5 6 5 | 9 9 1 2 | 61 76 | 11689 | 0.004891 |
| 1 5 6 5 | 1 10 1 2 | 53 77 | 11749 | -0.005344 |
| 1 5 6 5 | 2 10 1 2 | 54 77 | 11750 | -0.004637 |
| 6 6 1 6 | 2 2 3 1 | 16 83 | 12120 | -0.005152 |
| 5 6 2 6 | 2 2 1 1 | 23 83 | 12127 | -0.004665 |
| 6 7 1 7 | 3 4 1 1 | 3 92 | 12719 | -0.004922 |
| 6 7 1 7 | 7 4 2 1 | 14 92 | 12730 | -0.009774 |
| 6 7 1 7 | 1 4 3 1 | 15 92 | 12731 | 0.004606 |
| 6 7 1 7 | 2 4 3 1 | 16 92 | 12732 | -0.009845 |
| 6 7 1 7 | 4 4 3 1 | 18 92 | 12734 | 0.004892 |
| 6 7 1 7 | 1 5 1 1 | 1 93 | 12785 | -0.009302 |
| 6 7 1 7 | 3 5 1 1 | 3 93 | 12787 | -0.005344 |
| 6 7 1 7 | 1 5 2 1 | 8 93 | 12792 | -0.010847 |
| 6 7 1 7 | 3 5 2 1 | 10 93 | 12794 | -0.008122 |
| 6 7 1 7 | 4 5 2 1 | 11 93 | 12795 | 0.004637 |
| 5 7 2 7 | 6 4 1 1 | 27 92 | 12743 | 0.004628 |
| 5 7 2 7 | 8 4 1 1 | 29 92 | 12745 | 0.007533 |
| 5 7 2 7 | 13 4 1 1 | 34 92 | 12750 | 0.005685 |
| 5 7 2 7 | 7 6 1 1 | 28 94 | 12880 | -0.004665 |
| 5 7 2 7 | 14 6 1 1 | 35 94 | 12887 | -0.005152 |
| 8 7 3 7 | 1 4 1 1 | 36 92 | 12752 | 0.007392 |
| 1 7 6 7 | 4 4 1 1 | 56 92 | 12772 | 0.006402 |
| 7 7 1 6 | 6 1 2 1 | 13 30 | 14973 | -0.006483 |
| 7 7 1 6 | 1 7 3 1 | 15 36 | 15383 | 0.009432 |
| 8 7 2 6 | 1 7 1 1 | 22 36 | 15390 | 0.009449 |
| 5 7 3 6 | 1 5 1 1 | 25 34 | 15257 | -0.004637 |
| 1 7 7 6 | 9 4 1 1 | 64 33 | 15228 | -0.004922 |
| 1 7 7 6 | 12 4 1 1 | 67 33 | 15231 | -0.009845 |
| 7 6 1 7 | 7 1 1 1 | 7 37 | 15443 | -0.004922 |
| 7 6 1 7 | 3 1 2 1 | 10 37 | 15446 | -0.009845 |
| 5 6 3 7 | 12 1 1 1 | 36 37 | 15472 | -0.004637 |
| 8 7 1 5 | 1 6 3 1 | 7 43 | 17725 | -0.006683 |
| 8 7 1 5 | 3 3 3 2 | 9 47 | 17899 | 0.005322 |
| 8 7 1 5 | 3 4 2 2 | 6 48 | 17939 | -0.016660 |
| 8 7 1 5 | 1 4 3 2 | 7 48 | 17940 | 0.010515 |
| 8 7 1 5 | 3 4 3 2 | 9 48 | 17942 | 0.005830 |
| 7 7 2 5 | 5 6 1 1 | 14 43 | 17732 | -0.009324 |
| 7 7 2 5 | 6 7 1 2 | 15 51 | 18077 | -0.004541 |
| 7 7 2 5 | 7 7 1 2 | 16 51 | 18078 | 0.005653 |
| 6 7 3 5 | 5 5 1 1 | 21 42 | 17696 | -0.007852 |
| 6 7 3 5 | 4 6 1 1 | 20 43 | 17738 | -0.009324 |
| 4 7 5 5 | 1 5 2 1 | 27 42 | 17702 | -0.010311 |
| 4 7 5 5 | 2 6 2 2 | 28 50 | 18047 | 0.006856 |
| 3 7 6 5 | 3 5 1 1 | 32 42 | 17707 | -0.010311 |
| 8 8 1 6 | 2 1 2 1 | 5 52 | 18110 | -0.006917 |
| 7 8 2 6 | 1 1 1 1 | 10 52 | 18115 | -0.006917 |
| 3 8 6 6 | 6 1 1 1 | 35 52 | 18140 | -0.005313 |
| 2 8 7 6 | 5 1 1 1 | 41 52 | 18146 | -0.005313 |
| 8 5 1 7 | 3 5 2 1 | 6 59 | 18412 | 0.005830 |
| 8 5 1 7 | 3 5 3 1 | 9 59 | 18415 | -0.016606 |
| 8 5 1 7 | 1 10 1 1 | 1 64 | 18622 | 0.005197 |
| 7 5 2 7 | 3 4 1 1 | 12 58 | 18375 | 0.005322 |
| 7 5 2 7 | 1 5 1 1 | 10 59 | 18416 | 0.010511 |
| 7 5 2 7 | 4 8 1 1 | 13 62 | 18548 | 0.005652 |
| 6 5 3 7 | 2 8 1 1 | 18 62 | 18553 | -0.004541 |
| 4 5 5 7 | 3 7 1 1 | 26 61 | 18518 | 0.006856 |
| 2 5 7 7 | 2 9 1 1 | 38 63 | 18616 | 0.005197 |
| 2 5 7 7 | 7 9 1 1 | 43 63 | 18621 | -0.005758 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9977
Printed all single excitations greater than 0.198715
Printed all double excitations greater than 0.004526
*******************************************************************************
--------------------------
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.***
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3648887480 9.9291279167
2 0.4699587848 12.7882290571
3 1.2502701401 34.0215811474
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -194.282558240062343
@@ 6 2 -194.177488203259344
@@ 6 3 -193.397176848038896
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3177 %
Double Excitation Contribution (+/-): 0.2139 % / 0.4684 %
||T1||/||T2|| : 12.0648
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 | | 0.966741 |
| 1 6 | 2 1 | 54 | | -0.230699 |
+-----------------------------------------------------------------------------+
| 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | -0.029135 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | (+) 11557 | 0.022569 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | -0.027420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.199317
Printed all double excitations greater than 0.016520
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1323 %
Double Excitation Contribution (+/-): 0.2629 % / 0.6048 %
||T1||/||T2|| : 10.6884
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 | | 0.228555 |
| 1 6 | 2 1 | 54 | | 0.967027 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | -0.036577 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | (+) 11652 | 0.029815 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | (-) 11652 | -0.033848 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.199130
Printed all double excitations greater than 0.018631
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.0216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5709 %
Double Excitation Contribution (+/-): 0.1229 % / 0.3062 %
||T1||/||T2|| : 15.2339
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 3 1 | 55 | | 0.681660 |
| 2 5 | 1 2 | 46 | | -0.251118 |
| 4 7 | 1 1 | 66 | | -0.681761 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 7 5 1 2 | 56 12 | (-) 1112 | -0.002898 |
| 1 2 5 1 | 11 5 1 2 | 67 12 | (-) 1123 | 0.002899 |
| 1 2 5 1 | 12 7 1 2 | 68 14 | (-) 1316 | 0.003342 |
| 1 2 5 1 | 10 7 2 2 | 79 14 | (-) 1327 | -0.003343 |
| 1 2 5 1 | 7 7 2 3 | 76 21 | (-) 1996 | -0.002712 |
| 2 2 6 1 | 5 7 1 3 | 87 21 | (-) 2007 | 0.002713 |
| 5 1 1 2 | 11 10 1 1 | 11 31 | (-) 2891 | -0.005156 |
| 5 1 1 2 | 3 10 3 1 | 31 31 | (-) 2911 | -0.003170 |
| 5 1 1 2 | 14 10 3 1 | 42 31 | (+) 2922 | 0.002716 |
| 5 1 1 2 | 14 10 3 1 | 42 31 | (-) 2922 | 0.003218 |
| 1 1 5 2 | 12 10 1 1 | 68 31 | (-) 2948 | -0.002745 |
| 2 1 6 2 | 5 9 1 1 | 87 30 | (+) 2871 | -0.002682 |
| 2 1 6 2 | 5 9 1 1 | 87 30 | (-) 2871 | -0.003484 |
| 3 1 7 2 | 7 9 1 1 | 96 30 | (-) 2880 | 0.006607 |
| 5 4 1 3 | 7 2 1 1 | 7 36 | (-) 3367 | -0.006602 |
| 5 4 1 3 | 13 2 2 1 | 27 36 | (-) 3387 | -0.003228 |
| 5 4 1 3 | 10 2 3 1 | 38 36 | (+) 3398 | 0.002929 |
| 5 4 1 3 | 10 2 3 1 | 38 36 | (-) 3398 | 0.003181 |
| 1 4 5 3 | 6 2 2 1 | 75 36 | (-) 3435 | 0.002720 |
| 2 4 6 3 | 1 1 1 1 | 83 35 | (+) 3347 | -0.002691 |
| 2 4 6 3 | 1 1 1 1 | 83 35 | (-) 3347 | -0.003492 |
| 3 4 7 3 | 3 1 1 1 | 92 35 | (+) 3356 | 0.004401 |
| 3 4 7 3 | 3 1 1 1 | 92 35 | (-) 3356 | 0.005149 |
| 5 6 1 5 | 3 6 1 2 | 3 50 | (-) 4707 | -0.003029 |
| 5 6 1 5 | 12 6 1 2 | 12 50 | (-) 4716 | 0.003350 |
| 5 6 1 5 | 9 6 2 2 | 23 50 | (-) 4727 | -0.003351 |
| 6 6 2 5 | 1 6 1 2 | 43 50 | (-) 4747 | -0.003596 |
| 6 6 2 5 | 2 7 1 2 | 44 51 | (-) 4844 | -0.003578 |
| 7 6 3 5 | 5 6 1 2 | 54 50 | (-) 4758 | 0.003596 |
| 7 6 3 5 | 1 7 1 2 | 50 51 | (+) 4850 | -0.004519 |
| 7 6 3 5 | 2 7 1 2 | 51 51 | (+) 4851 | 0.002959 |
| 1 6 5 5 | 7 7 1 2 | 63 51 | (-) 4863 | -0.004709 |
| 1 6 5 5 | 4 7 2 2 | 73 51 | (-) 4873 | -0.003093 |
| 1 6 5 5 | 12 7 2 2 | 81 51 | (+) 4881 | 0.003308 |
| 1 6 5 5 | 13 7 2 2 | 82 51 | (+) 4882 | -0.003844 |
| 1 6 5 5 | 13 7 2 2 | 82 51 | (-) 4882 | 0.004169 |
| 2 6 6 5 | 1 7 1 2 | 83 51 | (-) 4883 | 0.003836 |
| 3 6 7 5 | 5 7 1 2 | 94 51 | (-) 4894 | -0.004158 |
| 5 5 1 6 | 10 1 2 1 | 24 52 | (+) 4920 | -0.002634 |
| 5 5 1 6 | 4 9 1 1 | 4 60 | (+) 5668 | 0.004228 |
| 5 5 1 6 | 4 9 1 1 | 4 60 | (-) 5668 | 0.004723 |
| 5 5 1 6 | 1 9 2 1 | 15 60 | (-) 5679 | -0.004234 |
| 5 5 1 6 | 7 9 3 1 | 35 60 | (-) 5699 | -0.004699 |
| 5 5 1 6 | 7 10 1 1 | 7 61 | (-) 5767 | 0.002864 |
| 5 5 1 6 | 5 13 2 1 | 19 64 | (-) 6067 | -0.003360 |
| 5 5 1 6 | 11 14 1 1 | 11 65 | (-) 6155 | -0.004784 |
| 5 5 1 6 | 3 14 3 1 | 31 65 | (-) 6175 | -0.005085 |
| 5 5 1 6 | 14 14 3 1 | 42 65 | (-) 6186 | 0.004643 |
| 6 5 2 6 | 4 9 1 1 | 46 60 | (+) 5710 | 0.004938 |
| 6 5 2 6 | 4 9 1 1 | 46 60 | (-) 5710 | 0.005143 |
| 6 5 2 6 | 2 10 1 1 | 44 61 | (-) 5804 | -0.003332 |
| 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | 0.006046 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | 0.009927 |
| 1 5 5 6 | 7 8 1 1 | 63 59 | (-) 5631 | -0.003460 |
| 1 5 5 6 | 5 8 2 1 | 74 59 | (-) 5642 | 0.004585 |
| 1 5 5 6 | 1 13 1 1 | 57 64 | (-) 6105 | -0.005149 |
| 1 5 5 6 | 12 14 1 1 | 68 65 | (+) 6212 | -0.004191 |
| 2 5 6 6 | 4 10 1 1 | 86 61 | (+) 5846 | -0.004018 |
| 2 5 6 6 | 5 13 1 1 | 87 64 | (+) 6135 | -0.003386 |
| 2 5 6 6 | 5 13 1 1 | 87 64 | (-) 6135 | -0.004940 |
| 3 5 7 6 | 2 8 1 1 | 91 59 | (+) 5659 | -0.003314 |
| 3 5 7 6 | 2 8 1 1 | 91 59 | (-) 5659 | -0.004942 |
| 3 5 7 6 | 7 13 1 1 | 96 64 | (+) 6144 | 0.004720 |
| 3 5 7 6 | 7 13 1 1 | 96 64 | (-) 6144 | 0.004294 |
| 5 8 1 7 | 14 1 1 1 | 14 66 | (-) 6254 | -0.002923 |
| 5 8 1 7 | 12 1 3 1 | 40 66 | (-) 6280 | 0.003334 |
| 2 1 5 1 | 5 9 2 3 | 50 35 | (+) 8890 | 0.002923 |
| 6 5 1 5 | 4 11 3 1 | 18 64 | (-) 10830 | 0.005362 |
| 6 5 1 5 | 5 12 1 1 | 5 65 | (+) 10885 | -0.004895 |
| 6 5 1 5 | 5 12 1 1 | 5 65 | (-) 10885 | 0.008334 |
| 6 5 1 5 | 5 12 2 1 | 12 65 | (+) 10892 | -0.005598 |
| 6 5 1 5 | 5 12 2 1 | 12 65 | (-) 10892 | 0.007762 |
| 6 5 1 5 | 2 10 1 2 | 2 77 | (-) 11698 | 0.003883 |
| 6 5 1 5 | 4 10 1 2 | 4 77 | (-) 11700 | 0.003580 |
| 6 5 1 5 | 4 10 2 2 | 11 77 | (-) 11707 | 0.003618 |
| 2 5 5 5 | 2 12 2 1 | 47 65 | (-) 10927 | 0.003153 |
| 2 5 5 5 | 6 10 1 2 | 44 77 | (-) 11740 | -0.008119 |
| 2 5 5 5 | 6 10 2 2 | 51 77 | (+) 11747 | 0.003067 |
| 2 5 5 5 | 6 10 2 2 | 51 77 | (-) 11747 | -0.004476 |
| 1 5 6 5 | 7 11 1 1 | 59 64 | (-) 10871 | 0.003205 |
| 1 5 6 5 | 8 11 1 1 | 60 64 | (-) 10872 | -0.002965 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | 0.005466 |
| 1 5 6 5 | 5 9 1 2 | 57 76 | (+) 11685 | 0.002930 |
| 1 5 6 5 | 5 9 1 2 | 57 76 | (-) 11685 | -0.004579 |
| 6 7 1 7 | 7 4 2 1 | 14 92 | (+) 12730 | -0.002930 |
| 6 7 1 7 | 7 4 2 1 | 14 92 | (-) 12730 | 0.004580 |
| 6 7 1 7 | 2 4 3 1 | 16 92 | (-) 12732 | 0.004736 |
| 6 7 1 7 | 1 5 1 1 | 1 93 | (-) 12785 | 0.004522 |
| 6 7 1 7 | 1 5 2 1 | 8 93 | (-) 12792 | 0.008074 |
| 5 7 2 7 | 6 4 1 1 | 27 92 | (-) 12743 | -0.003431 |
| 5 7 2 7 | 8 4 1 1 | 29 92 | (-) 12745 | -0.003673 |
| 5 7 2 7 | 13 4 1 1 | 34 92 | (-) 12750 | -0.002683 |
| 5 7 2 7 | 14 4 1 1 | 35 92 | (+) 12751 | 0.004228 |
| 8 7 3 7 | 1 4 1 1 | 36 92 | (-) 12752 | -0.003527 |
| 5 2 3 3 | 11 2 1 1 | 35 18 | (+) 14179 | 0.002721 |
| 7 7 1 6 | 6 1 2 1 | 13 30 | (-) 14973 | -0.003154 |
| 7 7 1 6 | 3 5 2 1 | 10 34 | (+) 15242 | 0.004722 |
| 7 7 1 6 | 4 5 2 1 | 11 34 | (+) 15243 | -0.004192 |
| 7 7 1 6 | 1 7 3 1 | 15 36 | (-) 15383 | -0.004437 |
| 5 7 3 6 | 5 5 1 1 | 29 34 | (+) 15261 | 0.003068 |
| 5 7 3 6 | 5 5 1 1 | 29 34 | (-) 15261 | 0.002879 |
| 7 6 1 7 | 3 1 2 1 | 10 37 | (-) 15446 | -0.004736 |
| 5 6 3 7 | 9 1 1 1 | 33 37 | (-) 15469 | -0.002833 |
| 3 1 6 3 | 6 2 1 1 | 35 26 | (+) 17022 | 0.004402 |
| 8 7 1 5 | 1 6 3 1 | 7 43 | (-) 17725 | 0.003093 |
| 8 7 1 5 | 3 3 3 2 | 9 47 | (-) 17899 | 0.002788 |
| 8 7 1 5 | 3 4 2 2 | 6 48 | (+) 17939 | 0.008302 |
| 8 7 1 5 | 3 4 2 2 | 6 48 | (-) 17939 | -0.007141 |
| 8 7 1 5 | 1 4 3 2 | 7 48 | (+) 17940 | -0.004636 |
| 8 7 1 5 | 1 4 3 2 | 7 48 | (-) 17940 | 0.005306 |
| 8 7 1 5 | 3 4 3 2 | 9 48 | (-) 17942 | 0.002981 |
| 7 7 2 5 | 5 6 1 1 | 14 43 | (-) 17732 | 0.003836 |
| 7 7 2 5 | 6 7 1 2 | 15 51 | (+) 18077 | 0.003263 |
| 7 7 2 5 | 7 7 1 2 | 16 51 | (-) 18078 | 0.002633 |
| 6 7 3 5 | 5 5 1 1 | 21 42 | (-) 17696 | 0.003579 |
| 6 7 3 5 | 2 6 1 1 | 18 43 | (+) 17736 | -0.003309 |
| 6 7 3 5 | 3 6 1 1 | 19 43 | (+) 17737 | 0.003845 |
| 6 7 3 5 | 3 6 1 1 | 19 43 | (-) 17737 | -0.004170 |
| 6 7 3 5 | 4 6 1 1 | 20 43 | (-) 17738 | 0.004159 |
| 4 7 5 5 | 2 6 2 2 | 28 50 | (-) 18047 | 0.002959 |
| 3 7 6 5 | 1 5 1 1 | 30 42 | (+) 17705 | 0.004520 |
| 3 7 6 5 | 2 5 1 1 | 31 42 | (+) 17706 | -0.002960 |
| 3 7 6 5 | 3 5 1 1 | 32 42 | (+) 17707 | -0.005384 |
| 3 7 6 5 | 3 5 1 1 | 32 42 | (-) 17707 | 0.004709 |
| 3 7 6 5 | 4 5 1 1 | 33 42 | (+) 17708 | -0.002634 |
| 3 7 6 5 | 5 5 1 2 | 34 49 | (+) 18010 | 0.004938 |
| 8 8 1 6 | 2 1 2 1 | 5 52 | (-) 18110 | -0.003333 |
| 2 8 7 6 | 5 1 1 1 | 41 52 | (+) 18146 | 0.004018 |
| 8 5 1 7 | 3 5 3 1 | 9 59 | (-) 18415 | 0.011032 |
| 8 5 1 7 | 2 9 3 1 | 8 63 | (-) 18586 | -0.003334 |
| 4 5 5 7 | 3 7 1 1 | 26 61 | (-) 18518 | -0.002920 |
| 2 5 7 7 | 6 4 1 1 | 42 58 | (-) 18405 | 0.002633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9975
Printed all single excitations greater than 0.199570
Printed all double excitations greater than 0.002620
*******************************************************************************
--------------------------
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.***
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3914688732 10.6524099144
2 0.4782280693 13.0132477328
3 1.2838395468 34.9350511724
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -194.255978114913717
@@ 7 2 -194.169218918830836
@@ 7 3 -193.363607441279839
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7811 %
Double Excitation Contribution : 2.2189 %
||T1||/||T2|| : 6.6383
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 | | 0.941621 |
| 1 7 | 2 1 | 57 | | -0.297758 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | 0.054104 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | 0.068029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.197769
Printed all double excitations greater than 0.029792
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2467 %
Double Excitation Contribution : 2.7533 %
||T1||/||T2|| : 5.9430
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 | | 0.293869 |
| 1 7 | 2 1 | 57 | | 0.939770 |
+-----------------------------------------------------------------------------+
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.035179 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | 0.033190 |
| 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | 0.066757 |
| 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | 0.079207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.197227
Printed all double excitations greater than 0.033186
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.9351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7197 %
Double Excitation Contribution : 1.2803 %
||T1||/||T2|| : 8.7811
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 3 1 | 58 | | 0.702343 |
| 4 6 | 1 1 | 53 | | -0.702338 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 7 1 3 | 6 21 | 1926 | -0.005366 |
| 5 3 1 1 | 11 7 1 3 | 11 21 | 1931 | 0.005366 |
| 7 3 3 1 | 5 5 1 2 | 54 12 | 1110 | 0.006122 |
| 1 3 5 1 | 3 5 1 2 | 59 12 | 1115 | -0.006122 |
| 1 3 5 1 | 10 7 1 2 | 66 14 | 1314 | -0.006951 |
| 1 3 5 1 | 2 7 2 2 | 71 14 | 1319 | 0.006952 |
| 1 3 5 1 | 5 7 2 3 | 74 21 | 1994 | 0.005676 |
| 1 3 5 1 | 10 7 2 3 | 79 21 | 1999 | -0.005676 |
| 5 1 1 3 | 3 7 1 1 | 3 31 | 2883 | 0.010737 |
| 5 1 1 3 | 14 7 2 1 | 28 31 | 2908 | 0.006842 |
| 5 1 1 3 | 6 7 3 1 | 34 31 | 2914 | -0.006858 |
| 5 1 1 3 | 10 12 2 1 | 24 36 | 3384 | 0.006858 |
| 5 1 1 3 | 2 12 3 1 | 30 36 | 3390 | -0.006843 |
| 1 1 5 3 | 10 7 1 1 | 66 31 | 2946 | 0.005646 |
| 1 1 5 3 | 11 12 1 1 | 67 36 | 3427 | -0.005646 |
| 3 1 7 3 | 5 6 1 1 | 94 30 | 2878 | -0.013676 |
| 3 1 7 3 | 1 11 1 1 | 90 35 | 3354 | -0.010737 |
| 3 1 7 3 | 6 11 1 1 | 95 35 | 3359 | 0.013676 |
| 5 7 1 5 | 10 6 1 2 | 10 50 | 4714 | -0.009648 |
| 5 7 1 5 | 1 6 2 2 | 15 50 | 4719 | 0.009648 |
| 6 7 2 5 | 2 7 1 2 | 44 51 | 4844 | 0.007852 |
| 7 7 3 5 | 1 7 1 2 | 50 51 | 4850 | 0.010311 |
| 7 7 3 5 | 6 7 1 2 | 55 51 | 4855 | 0.010311 |
| 1 7 5 5 | 4 7 2 2 | 73 51 | 4873 | 0.006683 |
| 1 7 5 5 | 11 7 2 2 | 80 51 | 4880 | 0.009324 |
| 2 7 6 5 | 4 7 1 2 | 86 51 | 4886 | 0.009324 |
| 3 8 7 6 | 1 1 1 1 | 90 52 | 4986 | 0.004806 |
| 3 8 7 6 | 6 1 1 1 | 95 52 | 4991 | -0.004806 |
| 5 5 1 7 | 9 5 2 1 | 23 59 | 5591 | 0.005322 |
| 5 5 1 7 | 2 5 3 1 | 30 59 | 5598 | 0.005425 |
| 5 5 1 7 | 2 6 1 1 | 2 60 | 5666 | -0.012964 |
| 5 5 1 7 | 7 6 1 1 | 7 60 | 5671 | 0.008997 |
| 5 5 1 7 | 4 6 3 1 | 32 60 | 5696 | 0.012349 |
| 5 5 1 7 | 10 6 3 1 | 38 60 | 5702 | -0.010690 |
| 5 5 1 7 | 4 7 1 1 | 4 61 | 5764 | 0.005159 |
| 5 5 1 7 | 9 7 1 1 | 9 61 | 5769 | -0.004541 |
| 5 5 1 7 | 14 7 3 1 | 42 61 | 5802 | 0.006917 |
| 5 5 1 7 | 5 10 2 1 | 19 64 | 6067 | -0.005321 |
| 5 5 1 7 | 3 10 3 1 | 31 64 | 6079 | -0.005425 |
| 5 5 1 7 | 3 11 1 1 | 3 65 | 6147 | 0.012964 |
| 5 5 1 7 | 14 11 2 1 | 28 65 | 6172 | 0.010690 |
| 5 5 1 7 | 6 11 3 1 | 34 65 | 6178 | -0.012350 |
| 5 5 1 7 | 5 12 1 1 | 5 66 | 6245 | 0.004541 |
| 5 5 1 7 | 6 12 1 1 | 6 66 | 6246 | -0.005159 |
| 6 5 2 7 | 5 7 1 1 | 47 61 | 5807 | 0.006917 |
| 1 5 5 7 | 4 5 1 1 | 60 59 | 5628 | 0.011818 |
| 1 5 5 7 | 7 5 1 1 | 63 59 | 5631 | -0.016600 |
| 1 5 5 7 | 8 5 1 1 | 64 59 | 5632 | 0.010510 |
| 1 5 5 7 | 1 6 2 1 | 70 60 | 5734 | 0.012141 |
| 1 5 5 7 | 3 7 2 1 | 72 61 | 5832 | 0.005313 |
| 1 5 5 7 | 9 7 2 1 | 78 61 | 5838 | 0.005313 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | 0.016597 |
| 1 5 5 7 | 4 10 1 1 | 60 64 | 6108 | -0.010511 |
| 1 5 5 7 | 6 10 1 1 | 62 64 | 6110 | -0.011817 |
| 1 5 5 7 | 2 11 2 1 | 71 65 | 6215 | -0.012141 |
| 1 5 5 7 | 12 12 1 1 | 68 66 | 6308 | 0.005197 |
| 1 5 5 7 | 4 12 2 1 | 73 66 | 6313 | -0.005758 |
| 1 5 5 7 | 5 12 2 1 | 74 66 | 6314 | 0.005196 |
| 3 5 7 7 | 5 10 1 1 | 94 64 | 6142 | -0.008997 |
| 6 7 1 6 | 6 1 2 1 | 13 30 | 8513 | -0.006483 |
| 6 7 1 6 | 7 6 2 1 | 14 35 | 8854 | 0.004922 |
| 6 7 1 6 | 3 6 3 1 | 17 35 | 8857 | 0.009845 |
| 5 7 2 6 | 1 5 1 1 | 22 34 | 8794 | 0.009442 |
| 5 7 2 6 | 8 5 1 1 | 29 34 | 8801 | 0.009433 |
| 2 7 5 6 | 5 6 2 1 | 50 35 | 8890 | 0.004637 |
| 6 6 1 7 | 4 6 2 1 | 11 42 | 9327 | -0.004922 |
| 6 6 1 7 | 7 6 2 1 | 14 42 | 9330 | -0.009846 |
| 2 6 5 7 | 2 6 2 1 | 47 42 | 9363 | -0.004637 |
| 7 5 1 5 | 3 7 1 2 | 3 74 | 14419 | -0.009773 |
| 7 5 1 5 | 4 7 1 2 | 4 74 | 14420 | 0.004605 |
| 7 5 1 5 | 5 7 1 2 | 5 74 | 14421 | 0.009845 |
| 7 5 1 5 | 7 7 1 2 | 7 74 | 14423 | 0.004891 |
| 7 5 1 5 | 2 7 3 2 | 16 74 | 14432 | 0.005685 |
| 7 5 1 5 | 4 7 3 2 | 18 74 | 14434 | 0.007392 |
| 7 5 1 5 | 3 9 3 2 | 17 76 | 14569 | -0.005152 |
| 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | 0.009434 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.009434 |
| 7 5 1 5 | 2 14 1 2 | 2 81 | 14894 | 0.009774 |
| 7 5 1 5 | 3 14 1 2 | 3 81 | 14895 | -0.004605 |
| 7 5 1 5 | 4 14 1 2 | 4 81 | 14896 | 0.009845 |
| 7 5 1 5 | 6 14 1 2 | 6 81 | 14898 | -0.004892 |
| 7 5 1 5 | 1 14 3 2 | 15 81 | 14907 | -0.004629 |
| 7 5 1 5 | 3 14 3 2 | 17 81 | 14909 | -0.007533 |
| 8 5 2 5 | 2 7 1 2 | 23 74 | 14439 | 0.004629 |
| 8 5 2 5 | 3 9 1 2 | 24 76 | 14576 | -0.004665 |
| 8 5 2 5 | 1 14 1 2 | 22 81 | 14914 | -0.005685 |
| 8 5 2 5 | 3 14 1 2 | 24 81 | 14916 | -0.007392 |
| 5 5 3 5 | 1 7 1 2 | 25 74 | 14441 | 0.007533 |
| 3 5 5 5 | 2 12 2 1 | 47 65 | 13851 | 0.006483 |
| 3 5 5 5 | 7 7 1 2 | 45 74 | 14461 | 0.006402 |
| 3 5 5 5 | 6 14 1 2 | 44 81 | 14936 | -0.006402 |
| 1 5 7 5 | 5 6 1 2 | 60 73 | 14408 | 0.004922 |
| 1 5 7 5 | 3 7 1 2 | 58 74 | 14474 | -0.010847 |
| 1 5 7 5 | 5 7 1 2 | 60 74 | 14476 | -0.008122 |
| 1 5 7 5 | 6 7 1 2 | 61 74 | 14477 | 0.004637 |
| 1 5 7 5 | 10 7 1 2 | 65 74 | 14481 | -0.009301 |
| 1 5 7 5 | 12 7 1 2 | 67 74 | 14483 | -0.005344 |
| 1 5 7 5 | 4 13 1 2 | 59 80 | 14883 | 0.004922 |
| 1 5 7 5 | 2 14 1 2 | 57 81 | 14949 | 0.009302 |
| 1 5 7 5 | 4 14 1 2 | 59 81 | 14951 | 0.005344 |
| 1 5 7 5 | 5 14 1 2 | 60 81 | 14952 | 0.004637 |
| 1 5 7 5 | 9 14 1 2 | 64 81 | 14956 | 0.010848 |
| 1 5 7 5 | 11 14 1 2 | 66 81 | 14958 | 0.008122 |
| 5 6 3 6 | 5 6 1 1 | 29 87 | 15329 | 0.004665 |
| 5 6 3 6 | 12 6 1 1 | 36 87 | 15336 | 0.005152 |
| 8 6 1 5 | 1 6 3 1 | 7 43 | 17725 | -0.006683 |
| 8 6 1 5 | 3 3 3 2 | 9 47 | 17899 | 0.005322 |
| 8 6 1 5 | 3 4 1 2 | 3 48 | 17936 | -0.016588 |
| 8 6 1 5 | 1 4 2 2 | 4 48 | 17937 | 0.010510 |
| 7 6 2 5 | 3 7 1 2 | 12 51 | 18074 | -0.004541 |
| 6 6 3 5 | 5 5 1 1 | 21 42 | 17696 | -0.007852 |
| 6 6 3 5 | 1 6 1 1 | 17 43 | 17735 | 0.009324 |
| 6 6 3 5 | 1 4 1 2 | 17 48 | 17950 | 0.005830 |
| 4 6 5 5 | 3 5 2 1 | 29 42 | 17704 | 0.010311 |
| 4 6 5 5 | 2 6 2 1 | 28 43 | 17746 | -0.009324 |
| 4 6 5 5 | 1 7 1 2 | 24 51 | 18086 | 0.005653 |
| 3 6 6 5 | 7 6 1 2 | 36 50 | 18055 | 0.006856 |
| 2 6 7 5 | 4 5 1 1 | 40 42 | 17715 | -0.010311 |
| 8 5 1 6 | 3 2 2 1 | 6 53 | 18154 | 0.005197 |
| 8 5 1 6 | 3 8 2 1 | 6 59 | 18412 | -0.016573 |
| 8 5 1 6 | 1 8 3 1 | 7 59 | 18413 | 0.010510 |
| 8 5 1 6 | 3 8 3 1 | 9 59 | 18415 | -0.005831 |
| 8 5 1 6 | 3 13 3 1 | 9 64 | 18630 | -0.005313 |
| 7 5 2 6 | 3 7 1 1 | 12 58 | 18375 | 0.005323 |
| 7 5 2 6 | 6 11 1 1 | 15 62 | 18550 | -0.004541 |
| 7 5 2 6 | 7 11 1 1 | 16 62 | 18551 | -0.005653 |
| 7 5 2 6 | 1 12 1 1 | 10 63 | 18588 | 0.006917 |
| 6 5 3 6 | 5 12 1 1 | 21 63 | 18599 | -0.006917 |
| 4 5 5 6 | 2 10 2 1 | 28 61 | 18520 | -0.006856 |
| 2 5 7 6 | 1 1 1 1 | 37 52 | 18142 | -0.005758 |
| 2 5 7 6 | 2 1 1 1 | 38 52 | 18143 | -0.005197 |
| 2 5 7 6 | 5 12 1 1 | 41 63 | 18619 | 0.005313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9977
Printed all single excitations greater than 0.198716
Printed all double excitations greater than 0.004526
*******************************************************************************
--------------------------
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.***
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3648887955 9.9291292089
2 0.4699587033 12.7882268384
3 1.2502698930 34.0215744242
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -194.282558192574186
@@ 7 2 -194.177488284795174
@@ 7 3 -193.397177095111857
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3177 %
Double Excitation Contribution (+/-): 0.2139 % / 0.4685 %
||T1||/||T2|| : 12.0646
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 | | 0.966741 |
| 1 7 | 2 1 | 57 | | -0.230696 |
+-----------------------------------------------------------------------------+
| 5 7 2 6 | 8 5 1 1 | 29 34 | (+) 8801 | -0.022572 |
| 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | -0.027423 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | -0.029138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.199316
Printed all double excitations greater than 0.016521
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1323 %
Double Excitation Contribution (+/-): 0.2629 % / 0.6048 %
||T1||/||T2|| : 10.6884
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 | | 0.228551 |
| 1 7 | 2 1 | 57 | | 0.967028 |
+-----------------------------------------------------------------------------+
| 6 7 1 6 | 4 6 1 1 | 4 35 | (+) 8844 | -0.029815 |
| 5 5 3 5 | 6 13 1 2 | 30 80 | (-) 14854 | -0.033847 |
| 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | -0.036576 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.199130
Printed all double excitations greater than 0.018631
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.0216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5710 %
Double Excitation Contribution (+/-): 0.1229 % / 0.3061 %
||T1||/||T2|| : 15.2353
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 3 1 | 58 | | -0.681716 |
| 3 5 | 1 2 | 46 | | -0.251090 |
| 4 6 | 1 1 | 53 | | -0.681716 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 5 5 1 2 | 54 12 | (-) 1110 | 0.002899 |
| 1 3 5 1 | 3 5 1 2 | 59 12 | (-) 1115 | 0.002899 |
| 1 3 5 1 | 10 7 1 2 | 66 14 | (-) 1314 | -0.003342 |
| 1 3 5 1 | 2 7 2 2 | 71 14 | (-) 1319 | -0.003342 |
| 1 3 5 1 | 5 7 2 3 | 74 21 | (-) 1994 | 0.002712 |
| 1 3 5 1 | 10 7 2 3 | 79 21 | (-) 1999 | 0.002712 |
| 5 1 1 3 | 3 7 1 1 | 3 31 | (-) 2883 | -0.005150 |
| 5 1 1 3 | 14 7 2 1 | 28 31 | (+) 2908 | 0.002928 |
| 5 1 1 3 | 14 7 2 1 | 28 31 | (-) 2908 | 0.003180 |
| 5 1 1 3 | 6 7 3 1 | 34 31 | (-) 2914 | 0.003228 |
| 5 1 1 3 | 10 12 2 1 | 24 36 | (+) 3384 | 0.002716 |
| 5 1 1 3 | 10 12 2 1 | 24 36 | (-) 3384 | 0.003218 |
| 5 1 1 3 | 2 12 3 1 | 30 36 | (-) 3390 | 0.003170 |
| 1 1 5 3 | 10 7 1 1 | 66 31 | (-) 2946 | 0.002720 |
| 1 1 5 3 | 11 12 1 1 | 67 36 | (-) 3427 | 0.002746 |
| 2 1 6 3 | 5 6 1 1 | 87 30 | (+) 2871 | -0.002691 |
| 2 1 6 3 | 5 6 1 1 | 87 30 | (-) 2871 | -0.003491 |
| 2 1 6 3 | 1 11 1 1 | 83 35 | (+) 3347 | -0.002682 |
| 2 1 6 3 | 1 11 1 1 | 83 35 | (-) 3347 | -0.003483 |
| 3 1 7 3 | 5 6 1 1 | 94 30 | (-) 2878 | -0.006601 |
| 3 1 7 3 | 1 11 1 1 | 90 35 | (+) 3354 | -0.004402 |
| 3 1 7 3 | 1 11 1 1 | 90 35 | (-) 3354 | -0.005156 |
| 3 1 7 3 | 6 11 1 1 | 95 35 | (-) 3359 | -0.006607 |
| 5 7 1 5 | 3 6 1 2 | 3 50 | (-) 4707 | -0.003028 |
| 5 7 1 5 | 10 6 1 2 | 10 50 | (-) 4714 | -0.003351 |
| 5 7 1 5 | 1 6 2 2 | 15 50 | (-) 4719 | -0.003351 |
| 5 7 1 5 | 12 6 3 2 | 40 50 | (-) 4744 | 0.003596 |
| 6 7 2 5 | 4 6 1 2 | 46 50 | (-) 4750 | 0.003596 |
| 6 7 2 5 | 2 7 1 2 | 44 51 | (-) 4844 | 0.003578 |
| 7 7 3 5 | 1 7 1 2 | 50 51 | (-) 4850 | 0.004709 |
| 7 7 3 5 | 4 7 1 2 | 53 51 | (+) 4853 | 0.004519 |
| 7 7 3 5 | 5 7 1 2 | 54 51 | (+) 4854 | -0.002960 |
| 1 7 5 5 | 4 7 2 2 | 73 51 | (-) 4873 | 0.003093 |
| 1 7 5 5 | 11 7 2 2 | 80 51 | (-) 4880 | 0.004159 |
| 2 7 6 5 | 2 7 1 2 | 84 51 | (+) 4884 | -0.003309 |
| 2 7 6 5 | 3 7 1 2 | 85 51 | (+) 4885 | 0.003844 |
| 2 7 6 5 | 3 7 1 2 | 85 51 | (-) 4885 | -0.004170 |
| 2 7 6 5 | 4 7 1 2 | 86 51 | (-) 4886 | 0.003836 |
| 5 8 1 6 | 13 1 2 1 | 27 52 | (+) 4923 | 0.002634 |
| 5 5 1 7 | 9 5 2 1 | 23 59 | (-) 5591 | -0.003359 |
| 5 5 1 7 | 2 6 1 1 | 2 60 | (-) 5666 | -0.004784 |
| 5 5 1 7 | 7 6 1 1 | 7 60 | (+) 5671 | -0.004720 |
| 5 5 1 7 | 7 6 1 1 | 7 60 | (-) 5671 | -0.004294 |
| 5 5 1 7 | 4 6 3 1 | 32 60 | (-) 5696 | 0.004642 |
| 5 5 1 7 | 10 6 3 1 | 38 60 | (+) 5702 | 0.004938 |
| 5 5 1 7 | 10 6 3 1 | 38 60 | (-) 5702 | 0.005085 |
| 5 5 1 7 | 4 7 1 1 | 4 61 | (-) 5764 | -0.002923 |
| 5 5 1 7 | 9 7 1 1 | 9 61 | (+) 5769 | -0.003263 |
| 5 5 1 7 | 3 11 1 1 | 3 65 | (+) 6147 | -0.004229 |
| 5 5 1 7 | 3 11 1 1 | 3 65 | (-) 6147 | -0.004723 |
| 5 5 1 7 | 14 11 2 1 | 28 65 | (-) 6172 | 0.005142 |
| 5 5 1 7 | 6 11 3 1 | 34 65 | (-) 6178 | 0.004699 |
| 5 5 1 7 | 6 12 1 1 | 6 66 | (-) 6246 | -0.002865 |
| 6 5 2 7 | 5 7 1 1 | 47 61 | (-) 5807 | -0.003334 |
| 6 5 2 7 | 1 12 1 1 | 43 66 | (-) 6283 | 0.003333 |
| 7 5 3 7 | 7 10 1 1 | 56 64 | (-) 6104 | 0.004584 |
| 1 5 5 7 | 7 5 1 1 | 63 59 | (+) 5631 | -0.008298 |
| 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | 0.006032 |
| 1 5 5 7 | 8 5 1 1 | 64 59 | (+) 5632 | 0.004639 |
| 1 5 5 7 | 8 5 1 1 | 64 59 | (-) 5632 | -0.005153 |
| 1 5 5 7 | 6 6 2 1 | 75 60 | (+) 5739 | 0.004191 |
| 1 5 5 7 | 9 7 2 1 | 78 61 | (+) 5838 | 0.004018 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | 0.009915 |
| 1 5 5 7 | 6 10 1 1 | 62 64 | (-) 6110 | 0.003460 |
| 2 5 6 7 | 5 10 1 1 | 87 64 | (+) 6135 | -0.003313 |
| 2 5 6 7 | 5 10 1 1 | 87 64 | (-) 6135 | -0.004941 |
| 3 5 7 7 | 2 5 1 1 | 91 59 | (-) 5659 | -0.004939 |
| 3 5 7 7 | 5 10 1 1 | 94 64 | (-) 6142 | -0.004234 |
| 2 3 5 2 | 4 7 2 1 | 49 16 | (+) 7597 | -0.002721 |
| 6 7 1 6 | 6 1 2 1 | 13 30 | (-) 8513 | -0.003153 |
| 6 7 1 6 | 3 6 3 1 | 17 35 | (-) 8857 | 0.004736 |
| 5 7 2 6 | 8 5 1 1 | 29 34 | (-) 8801 | -0.004432 |
| 2 7 5 6 | 2 6 2 1 | 47 35 | (+) 8887 | 0.003068 |
| 2 7 5 6 | 2 6 2 1 | 47 35 | (-) 8887 | 0.002834 |
| 6 6 1 7 | 4 6 3 1 | 18 42 | (+) 9334 | 0.004722 |
| 6 6 1 7 | 5 6 3 1 | 19 42 | (+) 9335 | -0.004192 |
| 8 6 3 7 | 2 6 1 1 | 37 42 | (-) 9353 | 0.002879 |
| 7 2 1 2 | 2 1 1 1 | 2 40 | (+) 12106 | -0.002924 |
| 7 5 1 5 | 4 11 3 1 | 18 64 | (-) 13754 | 0.005360 |
| 7 5 1 5 | 5 12 1 1 | 5 65 | (+) 13809 | -0.005597 |
| 7 5 1 5 | 5 12 1 1 | 5 65 | (-) 13809 | 0.007761 |
| 7 5 1 5 | 5 12 2 1 | 12 65 | (+) 13816 | -0.004894 |
| 7 5 1 5 | 5 12 2 1 | 12 65 | (-) 13816 | 0.008332 |
| 7 5 1 5 | 3 7 1 2 | 3 74 | (+) 14419 | -0.002931 |
| 7 5 1 5 | 3 7 1 2 | 3 74 | (-) 14419 | 0.004579 |
| 7 5 1 5 | 5 7 1 2 | 5 74 | (-) 14421 | -0.004736 |
| 7 5 1 5 | 2 7 3 2 | 16 74 | (-) 14432 | -0.002683 |
| 7 5 1 5 | 3 7 3 2 | 17 74 | (+) 14433 | 0.004227 |
| 7 5 1 5 | 4 7 3 2 | 18 74 | (-) 14434 | -0.003526 |
| 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | 0.005459 |
| 7 5 1 5 | 2 14 1 2 | 2 81 | (+) 14894 | -0.002931 |
| 7 5 1 5 | 2 14 1 2 | 2 81 | (-) 14894 | 0.004579 |
| 7 5 1 5 | 3 14 3 2 | 17 81 | (-) 14909 | -0.003618 |
| 8 5 2 5 | 2 7 1 2 | 23 74 | (-) 14439 | -0.003431 |
| 8 5 2 5 | 1 14 1 2 | 22 81 | (-) 14914 | -0.003883 |
| 8 5 2 5 | 3 14 1 2 | 24 81 | (-) 14916 | -0.003581 |
| 5 5 3 5 | 1 7 1 2 | 25 74 | (-) 14441 | -0.003672 |
| 3 5 5 5 | 2 12 2 1 | 47 65 | (-) 13851 | -0.003153 |
| 1 5 7 5 | 4 11 1 1 | 59 64 | (-) 13795 | 0.003204 |
| 1 5 7 5 | 5 11 1 1 | 60 64 | (-) 13796 | -0.002965 |
| 1 5 7 5 | 3 7 1 2 | 58 74 | (-) 14474 | 0.008074 |
| 1 5 7 5 | 10 7 1 2 | 65 74 | (+) 14481 | -0.003068 |
| 1 5 7 5 | 10 7 1 2 | 65 74 | (-) 14481 | 0.004522 |
| 1 5 7 5 | 2 14 1 2 | 57 81 | (-) 14949 | 0.004476 |
| 1 5 7 5 | 9 14 1 2 | 64 81 | (-) 14956 | 0.008119 |
| 2 1 7 2 | 1 5 1 1 | 37 26 | (+) 17024 | 0.004402 |
| 8 6 1 5 | 1 6 3 1 | 7 43 | (-) 17725 | 0.003093 |
| 8 6 1 5 | 3 4 1 2 | 3 48 | (-) 17936 | 0.011023 |
| 7 6 2 5 | 6 6 1 1 | 15 43 | (+) 17733 | -0.003309 |
| 7 6 2 5 | 7 6 1 1 | 16 43 | (+) 17734 | 0.003844 |
| 7 6 2 5 | 7 6 1 1 | 16 43 | (-) 17734 | -0.004170 |
| 7 6 2 5 | 1 3 1 2 | 10 47 | (+) 17900 | 0.003385 |
| 6 6 3 5 | 5 5 1 1 | 21 42 | (-) 17696 | 0.003578 |
| 6 6 3 5 | 1 6 1 1 | 17 43 | (-) 17735 | -0.004159 |
| 4 6 5 5 | 1 5 2 1 | 27 42 | (+) 17702 | 0.004519 |
| 4 6 5 5 | 2 5 2 1 | 28 42 | (+) 17703 | -0.002960 |
| 4 6 5 5 | 3 5 2 1 | 29 42 | (+) 17704 | 0.005384 |
| 4 6 5 5 | 3 5 2 1 | 29 42 | (-) 17704 | -0.004709 |
| 4 6 5 5 | 2 6 2 1 | 28 43 | (-) 17746 | 0.003836 |
| 3 6 6 5 | 1 5 1 1 | 30 42 | (+) 17705 | -0.002634 |
| 3 6 6 5 | 7 6 1 2 | 36 50 | (-) 18055 | -0.002920 |
| 2 6 7 5 | 3 3 1 2 | 39 47 | (-) 17929 | 0.002633 |
| 2 6 7 5 | 6 5 1 2 | 42 49 | (+) 18018 | -0.004938 |
| 8 5 1 6 | 3 2 2 1 | 6 53 | (+) 18154 | 0.004018 |
| 8 5 1 6 | 3 8 2 1 | 6 59 | (-) 18412 | -0.007140 |
| 8 5 1 6 | 1 8 3 1 | 7 59 | (-) 18413 | 0.005312 |
| 8 5 1 6 | 3 8 3 1 | 9 59 | (-) 18415 | -0.002981 |
| 7 5 2 6 | 3 7 1 1 | 12 58 | (-) 18375 | 0.002788 |
| 7 5 2 6 | 7 11 1 1 | 16 62 | (-) 18551 | -0.002633 |
| 6 5 3 6 | 2 1 1 1 | 18 52 | (-) 18123 | -0.003334 |
| 6 5 3 6 | 5 12 1 1 | 21 63 | (-) 18599 | -0.003333 |
| 4 5 5 6 | 2 10 2 1 | 28 61 | (-) 18520 | -0.002959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9975
Printed all single excitations greater than 0.199571
Printed all double excitations greater than 0.002620
*******************************************************************************
--------------------------
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. 37
Start vector guessed from diagonal
... selected element no. 30
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3297710634 8.9735271071
2 0.3349030350 9.1131751574
3 1.5244299351 41.4818486642
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -194.317675924712034
@@ 8 2 -194.312543953137464
@@ 8 3 -193.123017053031390
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9735 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8121 %
Double Excitation Contribution : 2.1879 %
||T1||/||T2|| : 6.6862
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 | | 0.698831 |
| 3 6 | 1 1 | 30 | | 0.698831 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | 0.047036 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | 0.050044 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | 0.047036 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | 0.050043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.197800
Printed all double excitations greater than 0.029583
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9132 %
Double Excitation Contribution : 2.0868 %
||T1||/||T2|| : 6.8498
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 | | 0.699138 |
| 3 6 | 1 1 | 30 | | -0.699136 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | -0.043706 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.050162 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | 0.043706 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | 0.050162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.197902
Printed all double excitations greater than 0.028892
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.4818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0188 %
Double Excitation Contribution : 99.9812 %
||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 | | 0.003562 |
| 2 7 | 2 1 | 38 | | -0.006362 |
| 2 7 | 3 1 | 39 | | 0.003706 |
| 3 6 | 1 1 | 30 | | 0.008153 |
| 3 6 | 2 1 | 31 | | -0.004074 |
| 3 6 | 3 1 | 32 | | 0.006032 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 3 2 1 1 | 55 53 | 7719 | 0.999901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.002746
Printed all double excitations greater than 0.199981
*******************************************************************************
--------------------------
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. 37
Start vector guessed from diagonal
... selected element no. 30
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3136423289 8.5346419159
2 0.3366768767 9.1614438464
3 1.5244047024 41.4811620472
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -194.333804659209051
@@ 8 2 -194.310770111401240
@@ 8 3 -193.123042285745981
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3423 %
Double Excitation Contribution (+/-): 0.1856 % / 0.4721 %
||T1||/||T2|| : 12.2904
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 | | 0.703976 |
| 3 6 | 1 1 | 30 | | 0.703976 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | -0.021667 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | -0.023177 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | -0.021667 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.023177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9966
Printed all single excitations greater than 0.199341
Printed all double excitations greater than 0.016219
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2830 %
Double Excitation Contribution (+/-): 0.1970 % / 0.5200 %
||T1||/||T2|| : 11.7672
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 | | -0.704025 |
| 3 6 | 1 1 | 30 | | 0.704025 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | -0.023765 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | -0.023560 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.023765 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.023560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9968
Printed all single excitations greater than 0.199282
Printed all double excitations greater than 0.016935
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.4812 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1011 %
Double Excitation Contribution (+/-): 20.1306 % / 79.7683 %
||T1||/||T2|| : 0.0318
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 | | -0.013586 |
| 2 7 | 2 1 | 38 | | 0.013636 |
| 2 7 | 3 1 | 39 | | -0.011448 |
| 3 6 | 1 1 | 30 | | 0.013586 |
| 3 6 | 2 1 | 31 | | -0.013636 |
| 3 6 | 3 1 | 32 | | 0.011448 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 3 2 1 1 | 55 53 | (+) 7719 | -0.448666 |
| 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | -0.631534 |
| 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | 0.631534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.006361
Printed all double excitations greater than 0.199899
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 : -194.6474469880972435
Iter. 1: Coupled cluster CCSD energy : -194.6413327583099715
Iter. 2: Coupled cluster CCSD energy : -194.6462040677653818
Iter. 3: Coupled cluster CCSD energy : -194.6465589743076521
Iter. 4: Coupled cluster CCSD energy : -194.6464830438010836
Iter. 5: Coupled cluster CCSD energy : -194.6464822302960442
Iter. 6: Coupled cluster CCSD energy : -194.6464808755789591
Iter. 7: Coupled cluster CCSD energy : -194.6464802688544466
Iter. 8: Coupled cluster CCSD energy : -194.6464801444317914
Iter. 9: Coupled cluster CCSD energy : -194.6464801478570621
CCSD energy converged to within 0.10D-07 is -194.646480147857
Final 2-norm of the CC vector function: 4.63021994D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -194.1266852920
Total RSTAR energy: -194.6474469881
Total CCSD energy: -194.6464801479
+--------------------------------------------+
! 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 0.7709263071 20.9779719396
2 0.8735898326 23.7715885779
3 0.9105436524 24.7771531659
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -193.875553840773108
@@ 1 2 -193.772890315216017
@@ 1 3 -193.735936495438011
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.9780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7889 %
Double Excitation Contribution : 3.2111 %
||T1||/||T2|| : 5.4902
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 | | 0.694930 |
| 7 7 | 1 1 | 89 | | -0.694930 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | 0.043626 |
| 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.043626 |
| 2 2 6 6 | 1 1 1 1 | 83 83 | 13684 | 0.086375 |
| 3 3 7 7 | 1 1 1 1 | 90 90 | 14293 | -0.086375 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.196763
Printed all double excitations greater than 0.035839
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.7716 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.4292 %
Double Excitation Contribution : 95.5708 %
||T1||/||T2|| : 0.2153
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 | | -0.145148 |
| 7 7 | 1 1 | 89 | | -0.145148 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 83 83 | 13684 | -0.415408 |
| 3 3 7 7 | 1 1 1 1 | 90 90 | 14293 | -0.415408 |
| 2 3 7 6 | 1 1 1 1 | 37 30 | 20242 | -0.708089 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9427
Printed all single excitations greater than 0.042092
Printed all double excitations greater than 0.195521
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.7772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.6812 %
Double Excitation Contribution : 97.3188 %
||T1||/||T2|| : 0.1660
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 | | 0.115624 |
| 7 7 | 1 1 | 89 | | -0.115624 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 83 83 | 13684 | -0.480037 |
| 3 3 7 7 | 1 1 1 1 | 90 90 | 14293 | 0.480037 |
| 1 1 6 6 | 1 1 1 1 | 53 53 | 16285 | 0.343248 |
| 1 1 6 6 | 2 1 1 1 | 54 53 | 16338 | -0.267194 |
| 1 1 7 7 | 1 1 1 1 | 56 56 | 18796 | -0.343248 |
| 1 1 7 7 | 2 1 1 1 | 57 56 | 18852 | 0.267194 |
| 3 3 6 6 | 1 1 1 1 | 30 30 | 20011 | -0.220108 |
| 2 2 7 7 | 1 1 1 1 | 37 37 | 20249 | 0.220108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.032749
Printed all double excitations greater than 0.197301
--------------------------
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 0.7051454635 19.1879841325
2 0.7396242263 20.1261989930
3 0.8985073139 24.4496277338
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -193.941334684308458
@@ 1 2 -193.906855921550289
@@ 1 3 -193.747972833965861
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.1880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4727 %
Double Excitation Contribution (+/-): 0.3256 % / 0.2017 %
||T1||/||T2|| : 13.7351
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 | | 0.699095 |
| 7 7 | 1 1 | 89 | | 0.699095 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | 0.028456 |
| 3 2 7 6 | 1 1 1 1 | 90 83 | (+) 14286 | 0.034258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.199472
Printed all double excitations greater than 0.014523
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1940 %
Double Excitation Contribution (+/-): 0.1223 % / 0.6837 %
||T1||/||T2|| : 11.0937
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 | | 0.702831 |
| 7 7 | 1 1 | 89 | | -0.702831 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | 0.034114 |
| 3 2 7 6 | 1 1 1 1 | 90 83 | (-) 14286 | 0.050599 |
| 2 3 7 6 | 1 1 1 1 | 37 30 | (-) 20242 | 0.020128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.199192
Printed all double excitations greater than 0.017956
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.4496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2834 %
Double Excitation Contribution (+/-): 0.0048 % / 99.7118 %
||T1||/||T2|| : 0.0533
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 | | 0.036549 |
| 7 7 | 1 1 | 89 | | -0.036549 |
+-----------------------------------------------------------------------------+
| 2 3 7 6 | 1 1 1 1 | 37 30 | (-) 20242 | -0.986229 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.010648
Printed all double excitations greater than 0.199716
*******************************************************************************
--------------------------
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 0.3389622421 9.2236318014
2 0.9456000223 25.7310855165
3 1.0427404995 28.3744123619
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -194.307517905797511
@@ 2 2 -193.700880125529125
@@ 2 3 -193.603739648405423
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2236 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8444 %
Double Excitation Contribution : 3.1556 %
||T1||/||T2|| : 5.5398
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 | | 0.982244 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | 0.043066 |
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | 0.098427 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | 0.073839 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.196819
Printed all double excitations greater than 0.035528
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.7311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0087 %
Double Excitation Contribution : 99.9913 %
||T1||/||T2|| : 0.0093
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 | | 0.002874 |
| 2 1 | 1 3 | 15 | | -0.007976 |
| 5 6 | 3 1 | 54 | | -0.002824 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 3 8 2 2 | 10 77 | 14562 | -0.205870 |
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.334471 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | 0.378641 |
| 8 3 1 5 | 1 3 3 2 | 7 48 | 17940 | -0.776926 |
| 8 3 1 5 | 2 3 3 2 | 8 48 | 17941 | 0.254341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.002000
Printed all double excitations greater than 0.199991
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.3744 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7030 %
Double Excitation Contribution : 98.2970 %
||T1||/||T2|| : 0.1316
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 | | 0.125034 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 3 8 1 2 | 3 77 | 14555 | 0.258194 |
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | 0.707111 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | 0.407581 |
| 8 3 1 5 | 1 3 3 2 | 7 48 | 17940 | 0.308644 |
| 8 3 1 5 | 2 3 3 2 | 8 48 | 17941 | 0.300082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.026100
Printed all double excitations greater than 0.198290
*******************************************************************************
--------------------------
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 0.3199735022 8.7069219047
2 0.8913210868 24.2540805461
3 0.9408804960 25.6026606718
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -194.326506645681832
@@ 2 2 -193.755159061103740
@@ 2 3 -193.705599651877293
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0927 %
Double Excitation Contribution (+/-): 0.2343 % / 0.6730 %
||T1||/||T2|| : 10.4506
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 | | 0.991573 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | -0.042803 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | 0.029413 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | -0.038022 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.199091
Printed all double excitations greater than 0.019051
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.2541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0136 %
Double Excitation Contribution (+/-): 43.5397 % / 56.4467 %
||T1||/||T2|| : 0.0117
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 | | 0.008529 |
| 1 2 | 2 1 | 23 | | -0.002911 |
| 2 1 | 1 3 | 15 | | 0.006746 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 3 8 2 2 | 10 77 | (+) 14562 | -0.228528 |
| 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | 0.536795 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | (+) 14466 | 0.612737 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | 0.229945 |
| 8 3 1 5 | 1 3 3 2 | 7 48 | (-) 17940 | -0.384796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.002333
Printed all double excitations greater than 0.199986
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.6027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5224 %
Double Excitation Contribution (+/-): 54.7507 % / 44.7269 %
||T1||/||T2|| : 0.0725
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 | | -0.017232 |
| 5 6 | 1 1 | 52 | | 0.025361 |
| 5 6 | 2 1 | 53 | | 0.063386 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 3 8 2 2 | 10 77 | (+) 14562 | -0.268965 |
| 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | -0.512540 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | (+) 14466 | 0.682921 |
| 8 3 1 5 | 1 3 3 2 | 7 48 | (-) 17940 | 0.322084 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.014456
Printed all double excitations greater than 0.199477
*******************************************************************************
--------------------------
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 0.3389622419 9.2236317965
2 0.9456000235 25.7310855474
3 1.0427404994 28.3744123594
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -194.307517905974549
@@ 3 2 -193.700880124393990
@@ 3 3 -193.603739648497196
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2236 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8444 %
Double Excitation Contribution : 3.1556 %
||T1||/||T2|| : 5.5398
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 | | 0.982244 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | 0.043066 |
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | 0.073839 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | 0.098427 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.196819
Printed all double excitations greater than 0.035528
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.7311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0087 %
Double Excitation Contribution : 99.9913 %
||T1||/||T2|| : 0.0093
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 | | 0.002874 |
| 3 1 | 1 3 | 15 | | -0.007976 |
| 5 7 | 3 1 | 57 | | -0.002824 |
+-----------------------------------------------------------------------------+
| 7 1 1 5 | 5 12 3 2 | 19 81 | 14843 | -0.205878 |
| 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | 0.378611 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.334441 |
| 8 1 1 6 | 1 7 3 1 | 7 59 | 18413 | -0.776956 |
| 8 1 1 6 | 2 7 3 1 | 8 59 | 18414 | 0.254334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.002000
Printed all double excitations greater than 0.199991
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.3744 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7030 %
Double Excitation Contribution : 98.2970 %
||T1||/||T2|| : 0.1316
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 | | 0.125034 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 2 12 1 2 | 26 81 | 14850 | 0.258200 |
| 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | 0.407564 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | 0.707128 |
| 8 1 1 6 | 1 7 3 1 | 7 59 | 18413 | 0.308627 |
| 8 1 1 6 | 2 7 3 1 | 8 59 | 18414 | 0.300077 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.026100
Printed all double excitations greater than 0.198290
*******************************************************************************
--------------------------
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 0.3199735027 8.7069219203
2 0.8913210774 24.2540802920
3 0.9408805081 25.6026610026
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -194.326506645108424
@@ 3 2 -193.755159070439760
@@ 3 3 -193.705599639717548
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0927 %
Double Excitation Contribution (+/-): 0.2343 % / 0.6730 %
||T1||/||T2|| : 10.4506
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 | | 0.991573 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | -0.038022 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | -0.042803 |
| 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | -0.029413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.199091
Printed all double excitations greater than 0.019051
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.2541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0136 %
Double Excitation Contribution (+/-): 43.5397 % / 56.4467 %
||T1||/||T2|| : 0.0117
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 | | 0.008529 |
| 1 3 | 2 1 | 26 | | -0.002911 |
| 3 1 | 1 3 | 15 | | 0.006746 |
+-----------------------------------------------------------------------------+
| 1 1 7 5 | 4 10 1 2 | 59 79 | (-) 14747 | 0.229797 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | 0.536944 |
| 8 1 1 6 | 1 7 3 1 | 7 59 | (+) 18413 | -0.612736 |
| 8 1 1 6 | 1 7 3 1 | 7 59 | (-) 18413 | -0.384648 |
| 8 1 1 6 | 2 7 3 1 | 8 59 | (+) 18414 | 0.228531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.002333
Printed all double excitations greater than 0.199986
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.6027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5224 %
Double Excitation Contribution (+/-): 54.7507 % / 44.7269 %
||T1||/||T2|| : 0.0725
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 | | 0.017232 |
| 5 7 | 1 1 | 55 | | -0.025361 |
| 5 7 | 2 1 | 56 | | -0.063386 |
+-----------------------------------------------------------------------------+
| 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | 0.512749 |
| 8 1 1 6 | 1 7 3 1 | 7 59 | (+) 18413 | 0.682920 |
| 8 1 1 6 | 1 7 3 1 | 7 59 | (-) 18413 | -0.321876 |
| 8 1 1 6 | 2 7 3 1 | 8 59 | (+) 18414 | -0.268967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.014456
Printed all double excitations greater than 0.199477
*******************************************************************************
--------------------------
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 0.7654086068 20.8278276780
2 0.7709263384 20.9779727922
3 0.9105435334 24.7771499269
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -193.881071541028803
@@ 4 2 -193.875553809441158
@@ 4 3 -193.735936614469722
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.8278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6169 %
Double Excitation Contribution : 3.3831 %
||T1||/||T2|| : 5.3441
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 | | -0.694065 |
| 7 6 | 1 1 | 30 | | 0.694065 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.039510 |
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.039510 |
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.039510 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.039510 |
| 4 1 5 5 | 3 11 2 1 | 29 67 | 16200 | 0.063071 |
| 3 1 6 5 | 7 11 1 1 | 36 67 | 16207 | 0.063071 |
| 7 2 2 6 | 4 1 1 1 | 13 83 | 16872 | -0.063071 |
| 6 2 3 6 | 4 1 1 1 | 20 83 | 16879 | -0.063071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.196588
Printed all double excitations greater than 0.036786
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.9780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8712 %
Double Excitation Contribution : 5.1288 %
||T1||/||T2|| : 4.3009
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 | | 0.688011 |
| 7 6 | 1 1 | 30 | | 0.688011 |
+-----------------------------------------------------------------------------+
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.049532 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | 0.049532 |
| 4 1 5 5 | 3 11 2 1 | 29 67 | 16200 | 0.072846 |
| 3 1 6 5 | 7 11 1 1 | 36 67 | 16207 | 0.098185 |
| 7 2 2 6 | 4 1 1 1 | 13 83 | 16872 | 0.098185 |
| 6 2 3 6 | 4 1 1 1 | 20 83 | 16879 | 0.072846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.194804
Printed all double excitations greater than 0.045294
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.7771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4852 %
Double Excitation Contribution : 98.5148 %
||T1||/||T2|| : 0.1228
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 | | 0.086055 |
| 7 6 | 1 1 | 30 | | 0.086055 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 4 1 1 | 53 56 | 12502 | 0.510942 |
| 4 1 6 6 | 2 4 1 1 | 54 56 | 12503 | -0.198866 |
| 4 1 6 6 | 1 5 1 1 | 53 57 | 12570 | -0.198866 |
| 3 1 6 5 | 7 11 1 1 | 36 67 | 16207 | -0.521102 |
| 7 2 2 6 | 4 1 1 1 | 13 83 | 16872 | -0.521102 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9477
Printed all single excitations greater than 0.024374
Printed all double excitations greater than 0.198509
*******************************************************************************
--------------------------
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 0.7396238721 20.1261893553
2 0.7638410506 20.7851723034
3 0.8748527243 23.8059536073
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -193.906856275729524
@@ 4 2 -193.882639097250063
@@ 4 3 -193.771627423584818
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.1262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1940 %
Double Excitation Contribution (+/-): 0.1223 % / 0.6837 %
||T1||/||T2|| : 11.0935
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 | | 0.702831 |
| 7 6 | 1 1 | 30 | | 0.702831 |
+-----------------------------------------------------------------------------+
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | -0.020351 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | -0.020351 |
| 3 1 6 5 | 7 11 1 1 | 36 67 | (-) 16207 | -0.035363 |
| 7 2 2 6 | 4 1 1 1 | 13 83 | (-) 16872 | -0.035363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.199192
Printed all double excitations greater than 0.017956
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.7852 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7168 %
Double Excitation Contribution (+/-): 0.1251 % / 1.1581 %
||T1||/||T2|| : 8.7709
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 | | 0.701610 |
| 7 6 | 1 1 | 30 | | -0.701610 |
+-----------------------------------------------------------------------------+
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.025781 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | -0.025781 |
| 3 1 6 5 | 7 11 1 1 | 36 67 | (-) 16207 | 0.053926 |
| 7 2 2 6 | 4 1 1 1 | 13 83 | (-) 16872 | -0.053926 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9958
Printed all single excitations greater than 0.198713
Printed all double excitations greater than 0.022656
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.8060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.5156 %
Double Excitation Contribution (+/-): 0.1340 % / 95.3504 %
||T1||/||T2|| : 0.2175
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 | | 0.150029 |
| 7 6 | 1 1 | 30 | | -0.150029 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 4 1 1 | 53 56 | (-) 12502 | -0.535709 |
| 4 1 6 6 | 2 4 1 1 | 54 56 | (-) 12503 | 0.204964 |
| 4 1 6 6 | 1 5 1 1 | 53 57 | (-) 12570 | 0.204964 |
| 3 1 6 5 | 7 11 1 1 | 36 67 | (-) 16207 | -0.518279 |
| 7 2 2 6 | 4 1 1 1 | 13 83 | (-) 16872 | 0.518279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.042500
Printed all double excitations greater than 0.195432
*******************************************************************************
--------------------------
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 0.3295253678 8.9668413888
2 0.3650369746 9.9331613674
3 1.0452672984 28.4431700593
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -194.316954780105732
@@ 5 2 -194.281443173230201
@@ 5 3 -193.601212849439776
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9668 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4350 %
Double Excitation Contribution : 2.5650 %
||T1||/||T2|| : 6.1633
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 | | 0.697452 |
| 3 7 | 1 1 | 90 | | -0.697452 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | 0.033195 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.073295 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | -0.033195 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.073295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.197418
Printed all double excitations greater than 0.032031
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1994 %
Double Excitation Contribution : 2.8006 %
||T1||/||T2|| : 5.8913
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 | | 0.696146 |
| 3 7 | 1 1 | 90 | | 0.696146 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | 0.048753 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.072009 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | 0.048753 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | 0.072009 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.197180
Printed all double excitations greater than 0.033470
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.4432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3094 %
Double Excitation Contribution : 99.6906 %
||T1||/||T2|| : 0.0557
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 70 | | 0.047568 |
| 1 5 | 2 2 | 71 | | -0.012584 |
| 5 1 | 1 3 | 29 | | 0.024065 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 7 2 2 1 | 52 53 | 12708 | 0.579161 |
| 2 5 5 6 | 7 3 2 1 | 52 54 | 12776 | -0.365582 |
| 4 5 6 7 | 3 2 1 1 | 55 56 | 17539 | 0.579181 |
| 4 5 6 7 | 3 3 1 1 | 55 57 | 17607 | -0.365596 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.011126
Printed all double excitations greater than 0.199690
*******************************************************************************
--------------------------
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 0.2859931036 7.7822682248
2 0.3138665934 8.5407444639
3 0.9853834486 26.8136476134
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -194.360487044209009
@@ 5 2 -194.332613554448585
@@ 5 3 -193.661096699277408
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4059 %
Double Excitation Contribution (+/-): 0.1797 % / 0.4144 %
||T1||/||T2|| : 12.9354
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 | | 0.702560 |
| 3 7 | 1 1 | 90 | | 0.702564 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 83 | (+) 7879 | 0.019993 |
| 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | -0.016967 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.022840 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | -0.016969 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | -0.022838 |
| 2 7 7 6 | 1 1 1 1 | 37 30 | (+) 19652 | -0.019994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.199405
Printed all double excitations greater than 0.015415
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5407 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3344 %
Double Excitation Contribution (+/-): 0.1402 % / 0.5254 %
||T1||/||T2|| : 12.2164
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 | | 0.703906 |
| 3 7 | 1 1 | 90 | | -0.703903 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | -0.026195 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.022931 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | 0.026194 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.022931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9967
Printed all single excitations greater than 0.199333
Printed all double excitations greater than 0.016317
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.8136 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0028 %
Double Excitation Contribution (+/-): 0.0618 % / 99.9355 %
||T1||/||T2|| : 0.0053
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 | | 0.003536 |
| 3 7 | 1 1 | 90 | | -0.003536 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 7 2 2 1 | 52 53 | (-) 12708 | -0.685634 |
| 4 5 6 7 | 3 2 1 1 | 55 56 | (-) 17539 | 0.685634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.001054
Printed all double excitations greater than 0.199997
*******************************************************************************
--------------------------
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 0.3918061842 10.6615886129
2 0.4792863172 13.0420441246
3 0.9407124529 25.5980879859
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -194.254673963701379
@@ 6 2 -194.167193830632868
@@ 6 3 -193.705767694997718
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4586 %
Double Excitation Contribution : 2.5414 %
||T1||/||T2|| : 6.1927
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 | | 0.939888 |
| 1 6 | 2 1 | 54 | | -0.297546 |
+-----------------------------------------------------------------------------+
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.032119 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | 0.074437 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | 0.051962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.197442
Printed all double excitations greater than 0.031883
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8274 %
Double Excitation Contribution : 3.1726 %
||T1||/||T2|| : 5.5245
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 | | 0.292037 |
| 1 6 | 2 1 | 54 | | 0.937955 |
+-----------------------------------------------------------------------------+
| 7 5 3 6 | 7 13 1 1 | 56 64 | 6104 | -0.044397 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.052593 |
| 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | 0.087821 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | 0.064323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.196802
Printed all double excitations greater than 0.035624
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.5981 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1531 %
Double Excitation Contribution : 99.8469 %
||T1||/||T2|| : 0.0392
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 | | 0.029061 |
| 1 6 | 2 1 | 54 | | 0.014742 |
| 2 5 | 1 2 | 46 | | 0.018830 |
| 5 2 | 1 1 | 22 | | -0.008308 |
+-----------------------------------------------------------------------------+
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | 0.707403 |
| 8 7 1 5 | 3 4 2 2 | 6 48 | 17939 | 0.647369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.007826
Printed all double excitations greater than 0.199847
*******************************************************************************
--------------------------
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 0.3651051406 9.9350162568
2 0.4712151031 12.8224152148
3 0.9176881900 24.9715659239
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -194.281375007296930
@@ 6 2 -194.175265044801620
@@ 6 3 -193.728791957824939
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2993 %
Double Excitation Contribution (+/-): 0.1765 % / 0.5242 %
||T1||/||T2|| : 11.9042
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 | | 0.966579 |
| 1 6 | 2 1 | 54 | | -0.230551 |
+-----------------------------------------------------------------------------+
| 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | -0.033071 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | (+) 11557 | 0.019971 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | -0.027719 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.199298
Printed all double excitations greater than 0.016742
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1044 %
Double Excitation Contribution (+/-): 0.2186 % / 0.6770 %
||T1||/||T2|| : 10.5193
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 | | 0.227622 |
| 1 6 | 2 1 | 54 | | 0.966932 |
+-----------------------------------------------------------------------------+
| 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | -0.023148 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.019968 |
| 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | -0.038618 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | (+) 11652 | 0.024998 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | (-) 11652 | -0.033558 |
| 8 7 1 5 | 3 4 2 2 | 6 48 | (+) 17939 | 0.019193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.199102
Printed all double excitations greater than 0.018927
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.9716 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1400 %
Double Excitation Contribution (+/-): 11.9620 % / 87.8980 %
||T1||/||T2|| : 0.0374
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 | | 0.024712 |
| 2 5 | 1 2 | 46 | | 0.024076 |
| 5 2 | 1 1 | 22 | | 0.010587 |
+-----------------------------------------------------------------------------+
| 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.500149 |
| 8 7 1 5 | 3 4 2 2 | 6 48 | (+) 17939 | -0.338175 |
| 8 7 1 5 | 3 4 2 2 | 6 48 | (-) 17939 | -0.740929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.007483
Printed all double excitations greater than 0.199860
*******************************************************************************
--------------------------
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 0.3918062064 10.6615892189
2 0.4792863211 13.0420442289
3 0.9407121552 25.5980798867
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -194.254673941432401
@@ 7 2 -194.167193826797643
@@ 7 3 -193.705767992635145
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4586 %
Double Excitation Contribution : 2.5414 %
||T1||/||T2|| : 6.1927
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 | | 0.939888 |
| 1 7 | 2 1 | 57 | | -0.297546 |
+-----------------------------------------------------------------------------+
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.032119 |
| 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | 0.051962 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | 0.074437 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.197442
Printed all double excitations greater than 0.031883
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8274 %
Double Excitation Contribution : 3.1726 %
||T1||/||T2|| : 5.5245
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 | | 0.292038 |
| 1 7 | 2 1 | 57 | | 0.937955 |
+-----------------------------------------------------------------------------+
| 1 5 5 7 | 7 5 1 1 | 63 59 | 5631 | -0.044397 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.052592 |
| 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | 0.064324 |
| 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | 0.087820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.196802
Printed all double excitations greater than 0.035624
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.5981 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1531 %
Double Excitation Contribution : 99.8469 %
||T1||/||T2|| : 0.0392
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 | | 0.029061 |
| 1 7 | 2 1 | 57 | | 0.014740 |
| 3 5 | 1 2 | 46 | | 0.018834 |
| 5 3 | 1 1 | 25 | | -0.008313 |
+-----------------------------------------------------------------------------+
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | 0.707401 |
| 8 5 1 6 | 3 8 2 1 | 6 59 | 18412 | 0.647372 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.007826
Printed all double excitations greater than 0.199847
*******************************************************************************
--------------------------
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 0.3651051423 9.9350163038
2 0.4712151035 12.8224152258
3 0.9176881887 24.9715658884
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -194.281375005571846
@@ 7 2 -194.175265044397378
@@ 7 3 -193.728791959130433
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2993 %
Double Excitation Contribution (+/-): 0.1765 % / 0.5242 %
||T1||/||T2|| : 11.9042
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 | | 0.966579 |
| 1 7 | 2 1 | 57 | | -0.230551 |
+-----------------------------------------------------------------------------+
| 5 7 2 6 | 8 5 1 1 | 29 34 | (+) 8801 | -0.019971 |
| 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | -0.027719 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | -0.033071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.199298
Printed all double excitations greater than 0.016742
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1044 %
Double Excitation Contribution (+/-): 0.2186 % / 0.6770 %
||T1||/||T2|| : 10.5193
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 | | 0.227622 |
| 1 7 | 2 1 | 57 | | 0.966932 |
+-----------------------------------------------------------------------------+
| 1 5 5 7 | 7 5 1 1 | 63 59 | (+) 5631 | -0.019193 |
| 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.023148 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.019968 |
| 6 7 1 6 | 4 6 1 1 | 4 35 | (+) 8844 | -0.024998 |
| 5 5 3 5 | 6 13 1 2 | 30 80 | (-) 14854 | -0.033558 |
| 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | -0.038618 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.199102
Printed all double excitations greater than 0.018927
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.9716 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1400 %
Double Excitation Contribution (+/-): 11.9620 % / 87.8980 %
||T1||/||T2|| : 0.0374
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 | | 0.024712 |
| 3 5 | 1 2 | 46 | | 0.024075 |
| 5 3 | 1 1 | 25 | | 0.010587 |
+-----------------------------------------------------------------------------+
| 1 5 5 7 | 7 5 1 1 | 63 59 | (+) 5631 | 0.338175 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.500212 |
| 8 5 1 6 | 3 8 2 1 | 6 59 | (-) 18412 | -0.740866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.007483
Printed all double excitations greater than 0.199860
*******************************************************************************
--------------------------
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 0.3295253548 8.9668410363
2 0.3347391819 9.1087164881
3 1.0121005004 27.5406555744
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -194.316954793061683
@@ 8 2 -194.311740965983802
@@ 8 3 -193.634379647496104
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9668 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4350 %
Double Excitation Contribution : 2.5650 %
||T1||/||T2|| : 6.1634
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 | | 0.697480 |
| 3 6 | 1 1 | 30 | | 0.697425 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | 0.048673 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | 0.057813 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | 0.048679 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | 0.057820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.197418
Printed all double excitations greater than 0.032031
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6069 %
Double Excitation Contribution : 2.3931 %
||T1||/||T2|| : 6.3864
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 | | 0.698012 |
| 3 6 | 1 1 | 30 | | -0.697995 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | -0.044807 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.057869 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | 0.044806 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | 0.057874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.197592
Printed all double excitations greater than 0.030939
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.5407 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0082 %
Double Excitation Contribution : 99.9918 %
||T1||/||T2|| : 0.0091
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 | | -0.006139 |
| 3 6 | 1 1 | 30 | | 0.006141 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 3 2 1 1 | 55 53 | 7719 | 0.681890 |
| 3 5 5 6 | 7 5 2 1 | 52 56 | 12544 | -0.681882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.002000
Printed all double excitations greater than 0.199992
*******************************************************************************
--------------------------
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 0.3138664634 8.5407409254
2 0.3369623321 9.1692114840
3 0.9728234674 26.4718731392
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -194.332613684488223
@@ 8 2 -194.309517815720938
@@ 8 3 -193.673656680483816
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5407 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3344 %
Double Excitation Contribution (+/-): 0.1402 % / 0.5254 %
||T1||/||T2|| : 12.2164
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 | | 0.703904 |
| 3 6 | 1 1 | 30 | | 0.703904 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | -0.023172 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | -0.025953 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | -0.023172 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.025953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9967
Printed all single excitations greater than 0.199333
Printed all double excitations greater than 0.016317
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2696 %
Double Excitation Contribution (+/-): 0.1513 % / 0.5790 %
||T1||/||T2|| : 11.6585
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 | | -0.703941 |
| 3 6 | 1 1 | 30 | | 0.703941 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | -0.024866 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | -0.025857 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.024866 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.025857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9968
Printed all single excitations greater than 0.199268
Printed all double excitations greater than 0.017092
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.4719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0279 %
Double Excitation Contribution (+/-): 46.1174 % / 53.8547 %
||T1||/||T2|| : 0.0167
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 | | -0.009869 |
| 2 7 | 2 1 | 38 | | 0.003861 |
| 2 7 | 3 1 | 39 | | -0.004470 |
| 3 6 | 1 1 | 30 | | 0.009869 |
| 3 6 | 2 1 | 31 | | -0.003861 |
| 3 6 | 3 1 | 32 | | 0.004470 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 3 2 1 1 | 55 53 | (+) 7719 | 0.665729 |
| 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | -0.431837 |
| 1 8 6 6 | 3 3 1 1 | 55 54 | (-) 7787 | 0.261862 |
| 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | 0.431837 |
| 3 5 5 6 | 7 6 2 1 | 52 57 | (-) 12612 | -0.261862 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.003338
Printed all double excitations greater than 0.199972
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 : -194.6464801478570621
Iter. 1: Coupled cluster CC3 energy : -194.6560009369649720
Iter. 2: Coupled cluster CC3 energy : -194.6557743192116163
Iter. 3: Coupled cluster CC3 energy : -194.6559526643793845
Iter. 4: Coupled cluster CC3 energy : -194.6559813691147838
Iter. 5: Coupled cluster CC3 energy : -194.6559683280964919
Iter. 6: Coupled cluster CC3 energy : -194.6559694353500447
Iter. 7: Coupled cluster CC3 energy : -194.6559695021620371
Iter. 8: Coupled cluster CC3 energy : -194.6559694422214477
Iter. 9: Coupled cluster CC3 energy : -194.6559694531459854
Iter. 10: Coupled cluster CC3 energy : -194.6559694524469535
CC3 energy converged to within 0.10D-07 is -194.655969452447
Final 2-norm of the CC vector function: 8.06160964D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -194.1266852920
Total RSTAR energy: -194.6464801479
Total CC3 energy: -194.6559694524
+--------------------------------------------+
! 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= 0.910544
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6865762336 18.6826896807
2 0.7143792447 19.4392480990
3 0.7683044350 20.9066271723
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -193.969393218892549
@@ 1 2 -193.941590207753848
@@ 1 3 -193.887665017398490
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.6827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1037 %
Double Excitation Contribution : 99.8963 %
||T1||/||T2|| : 0.0322
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 | | -0.022012 |
| 7 7 | 1 1 | 89 | | -0.022012 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 83 83 | 13684 | -0.362626 |
| 3 3 7 7 | 1 1 1 1 | 90 90 | 14293 | -0.362626 |
| 2 3 7 6 | 1 1 1 1 | 37 30 | 20242 | -0.818224 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.006441
Printed all double excitations greater than 0.199896
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.2249 %
Double Excitation Contribution : 83.7751 %
||T1||/||T2|| : 0.4401
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 | | -0.284328 |
| 7 7 | 1 1 | 89 | | 0.284328 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 83 83 | 13684 | -0.465641 |
| 3 3 7 7 | 1 1 1 1 | 90 90 | 14293 | 0.465641 |
| 1 1 6 6 | 1 1 1 1 | 53 53 | 16285 | 0.296517 |
| 1 1 6 6 | 2 1 1 1 | 54 53 | 16338 | -0.237737 |
| 1 1 7 7 | 1 1 1 1 | 56 56 | 18796 | -0.296517 |
| 1 1 7 7 | 2 1 1 1 | 57 56 | 18852 | 0.237737 |
| 3 3 6 6 | 1 1 1 1 | 30 30 | 20011 | -0.211543 |
| 2 2 7 7 | 1 1 1 1 | 37 37 | 20249 | 0.211543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.080560
Printed all double excitations greater than 0.183058
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.9066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.6957 %
Double Excitation Contribution : 97.3043 %
||T1||/||T2|| : 0.1664
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 | | 0.033375 |
| 6 6 | 1 1 | 82 | | -0.112187 |
| 7 7 | 1 1 | 89 | | -0.112187 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 83 83 | 13684 | -0.375653 |
| 3 2 7 6 | 1 1 1 1 | 90 83 | 14286 | -0.435066 |
| 3 3 7 7 | 1 1 1 1 | 90 90 | 14293 | -0.375653 |
| 1 1 6 6 | 1 1 1 1 | 53 53 | 16285 | 0.318510 |
| 1 1 6 6 | 2 1 1 1 | 54 53 | 16338 | -0.239096 |
| 1 1 7 7 | 1 1 1 1 | 56 56 | 18796 | 0.318510 |
| 1 1 7 7 | 2 1 1 1 | 57 56 | 18852 | -0.239096 |
| 3 3 6 6 | 1 1 1 1 | 30 30 | 20011 | -0.250046 |
| 2 2 7 7 | 1 1 1 1 | 37 37 | 20249 | -0.250046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.032837
Printed all double excitations greater than 0.197286
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.768304
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.693951 18.883360
2 0.720615 19.608935
3 0.774956 21.087636
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.774956
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.693637 18.874830
2 0.720343 19.601523
3 0.774904 21.086208
Converged root to diff. 0.000052 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -193.881065552423337
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.8748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1226 %
Double Excitation Contribution : 99.8774 %
||T1||/||T2|| : 0.0350
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 | | -0.023984 |
| 7 7 | 1 1 | 89 | | -0.023984 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 83 83 | 13684 | -0.366659 |
| 3 3 7 7 | 1 1 1 1 | 90 90 | 14293 | -0.366659 |
| 2 3 7 6 | 1 1 1 1 | 37 30 | 20242 | -0.813724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.007002
Printed all double excitations greater than 0.199877
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.1486 %
Double Excitation Contribution : 80.8514 %
||T1||/||T2|| : 0.4867
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 | | -0.308910 |
| 7 7 | 1 1 | 89 | | 0.308910 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 83 83 | 13684 | -0.459654 |
| 3 3 7 7 | 1 1 1 1 | 90 90 | 14293 | 0.459654 |
| 1 1 6 6 | 1 1 1 1 | 53 53 | 16285 | 0.288790 |
| 1 1 6 6 | 2 1 1 1 | 54 53 | 16338 | -0.233620 |
| 1 1 7 7 | 1 1 1 1 | 56 56 | 18796 | -0.288790 |
| 1 1 7 7 | 2 1 1 1 | 57 56 | 18852 | 0.233620 |
| 3 3 6 6 | 1 1 1 1 | 30 30 | 20011 | -0.205416 |
| 2 2 7 7 | 1 1 1 1 | 37 37 | 20249 | 0.205416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.087518
Printed all double excitations greater than 0.179835
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.0862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.7012 %
Double Excitation Contribution : 15.2988 %
||T1||/||T2|| : 2.3530
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 | | 0.650117 |
| 7 7 | 1 1 | 89 | | -0.650117 |
+-----------------------------------------------------------------------------+
| 1 1 6 6 | 1 1 1 1 | 53 53 | 16285 | 0.184232 |
| 1 1 6 6 | 2 1 1 1 | 54 53 | 16338 | -0.095259 |
| 1 1 7 7 | 1 1 1 1 | 56 56 | 18796 | -0.184232 |
| 1 1 7 7 | 2 1 1 1 | 57 56 | 18852 | 0.095259 |
| 3 3 6 6 | 1 1 1 1 | 30 30 | 20011 | -0.154380 |
| 2 2 7 7 | 1 1 1 1 | 37 37 | 20249 | 0.154380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.184067
Printed all double excitations greater than 0.078227
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.720343
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.696271 18.946488
2 0.722550 19.661577
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.722550
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.696169 18.943734
2 0.722473 19.659481
Converged root to diff. 0.000077 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -193.933496808095470
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.9437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1291 %
Double Excitation Contribution : 99.8709 %
||T1||/||T2|| : 0.0359
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 | | -0.024627 |
| 7 7 | 1 1 | 89 | | -0.024627 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 83 83 | 13684 | -0.367869 |
| 3 3 7 7 | 1 1 1 1 | 90 90 | 14293 | -0.367869 |
| 2 3 7 6 | 1 1 1 1 | 37 30 | 20242 | -0.812315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.007185
Printed all double excitations greater than 0.199871
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.4341 %
Double Excitation Contribution : 79.5659 %
||T1||/||T2|| : 0.5068
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 | | -0.319120 |
| 7 7 | 1 1 | 89 | | 0.319120 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 83 83 | 13684 | -0.457048 |
| 3 3 7 7 | 1 1 1 1 | 90 90 | 14293 | 0.457048 |
| 1 1 6 6 | 1 1 1 1 | 53 53 | 16285 | 0.285304 |
| 1 1 6 6 | 2 1 1 1 | 54 53 | 16338 | -0.231667 |
| 1 1 7 7 | 1 1 1 1 | 56 56 | 18796 | -0.285304 |
| 1 1 7 7 | 2 1 1 1 | 57 56 | 18852 | 0.231667 |
| 3 3 6 6 | 1 1 1 1 | 30 30 | 20011 | -0.202727 |
| 2 2 7 7 | 1 1 1 1 | 37 37 | 20249 | 0.202727 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.090408
Printed all double excitations greater than 0.178399
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.696169
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.697407 18.977423
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.697407
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.697353 18.975953
Converged root to diff. 0.000054 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -193.958615984699179
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.9760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1325 %
Double Excitation Contribution : 99.8675 %
||T1||/||T2|| : 0.0364
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 | | -0.024956 |
| 7 7 | 1 1 | 89 | | -0.024956 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 83 83 | 13684 | -0.368471 |
| 3 3 7 7 | 1 1 1 1 | 90 90 | 14293 | -0.368471 |
| 2 3 7 6 | 1 1 1 1 | 37 30 | 20242 | -0.811613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.007279
Printed all double excitations greater than 0.199868
--------------------------
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= 0.898507
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6921042883 18.8331157027
2 0.7034797850 19.1426587148
3 0.7211227912 19.6227493326
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -193.963865164130425
@@ 1 2 -193.952489667402403
@@ 1 3 -193.934846661295182
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.8331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.2985 %
Double Excitation Contribution (+/-): 23.5017 % / 0.1998 %
||T1||/||T2|| : 1.7942
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 | | 0.612336 |
| 7 7 | 1 1 | 89 | | 0.612336 |
+-----------------------------------------------------------------------------+
| 3 2 7 6 | 1 1 1 1 | 90 83 | (+) 14286 | 0.481479 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.174698
Printed all double excitations greater than 0.097368
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.2000 %
Double Excitation Contribution (+/-): 0.0276 % / 86.7724 %
||T1||/||T2|| : 0.3900
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 | | -0.256529 |
| 7 7 | 1 1 | 89 | | 0.256529 |
+-----------------------------------------------------------------------------+
| 2 3 7 6 | 1 1 1 1 | 37 30 | (-) 20242 | -0.916184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.072664
Printed all double excitations greater than 0.186333
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.5127 %
Double Excitation Contribution (+/-): 18.2721 % / 0.2152 %
||T1||/||T2|| : 2.0998
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 | | 0.633017 |
| 7 7 | 1 1 | 89 | | 0.633017 |
+-----------------------------------------------------------------------------+
| 3 2 7 6 | 1 1 1 1 | 90 83 | (+) 14286 | -0.421998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.180569
Printed all double excitations greater than 0.085994
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.721123
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.696909 18.963870
2 0.712040 19.375581
3 0.726819 19.777747
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.726819
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.696794 18.960741
2 0.711785 19.368666
3 0.726620 19.772324
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.726620
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.696798 18.960852
2 0.711793 19.368873
3 0.726627 19.772514
Converged root to diff. -0.000007 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -193.929342918764064
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.9609 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.5272 %
Double Excitation Contribution (+/-): 13.2653 % / 0.2075 %
||T1||/||T2|| : 2.5342
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 | | 0.652102 |
| 7 7 | 1 1 | 89 | | 0.652102 |
+-----------------------------------------------------------------------------+
| 3 2 7 6 | 1 1 1 1 | 90 83 | (+) 14286 | 0.360489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.186040
Printed all double excitations greater than 0.073411
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3689 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.0292 %
Double Excitation Contribution (+/-): 0.0396 % / 78.9312 %
||T1||/||T2|| : 0.5160
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 | | -0.323752 |
| 7 7 | 1 1 | 89 | | 0.323752 |
+-----------------------------------------------------------------------------+
| 2 3 7 6 | 1 1 1 1 | 37 30 | (-) 20242 | -0.870783 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.091715
Printed all double excitations greater than 0.177731
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.2868 %
Double Excitation Contribution (+/-): 31.5048 % / 0.2084 %
||T1||/||T2|| : 1.4674
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 | | 0.579401 |
| 7 7 | 1 1 | 89 | | 0.579401 |
+-----------------------------------------------------------------------------+
| 3 2 7 6 | 1 1 1 1 | 90 83 | (+) 14286 | -0.556089 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.165272
Printed all double excitations greater than 0.112629
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= 0.711793
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.697096 18.968937
2 0.712453 19.386823
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= 0.712453
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.697091 18.968817
2 0.712428 19.386152
Converged root to diff. 0.000025 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -193.943541467290231
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.9688 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.1435 %
Double Excitation Contribution (+/-): 12.6486 % / 0.2079 %
||T1||/||T2|| : 2.6035
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 | | 0.654419 |
| 7 7 | 1 1 | 89 | | 0.654419 |
+-----------------------------------------------------------------------------+
| 3 2 7 6 | 1 1 1 1 | 90 83 | (+) 14286 | 0.351871 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.186701
Printed all double excitations greater than 0.071712
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.9471 %
Double Excitation Contribution (+/-): 0.0410 % / 78.0119 %
||T1||/||T2|| : 0.5303
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 | | -0.330738 |
| 7 7 | 1 1 | 89 | | 0.330738 |
+-----------------------------------------------------------------------------+
| 2 3 7 6 | 1 1 1 1 | 37 30 | (-) 20242 | -0.865310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.093695
Printed all double excitations greater than 0.176695
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.697091
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.697378 18.976618
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.697378
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.697376 18.976569
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -193.958593360644471
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.9766 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.7183 %
Double Excitation Contribution (+/-): 12.0732 % / 0.2084 %
||T1||/||T2|| : 2.6725
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 | | 0.656575 |
| 7 7 | 1 1 | 89 | | 0.656575 |
+-----------------------------------------------------------------------------+
| 3 2 7 6 | 1 1 1 1 | 90 83 | (+) 14286 | 0.343636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.187316
Printed all double excitations greater than 0.070090
*******************************************************************************
--------------------------
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= 1.042740
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3412965425 9.2871513475
2 0.7288924798 19.8341733147
3 0.8406135355 22.8742578859
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -194.314672909946552
@@ 2 2 -193.927076972681022
@@ 2 3 -193.815355916973260
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5933 %
Double Excitation Contribution : 4.4067 %
||T1||/||T2|| : 4.6576
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 | | 0.975754 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | 0.049132 |
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | 0.117609 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | 0.091794 |
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.045004 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.195544
Printed all double excitations greater than 0.041984
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8342 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0253 %
Double Excitation Contribution : 99.9747 %
||T1||/||T2|| : 0.0159
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 | | -0.003732 |
| 5 6 | 1 1 | 52 | | 0.013271 |
| 5 6 | 2 1 | 53 | | 0.006654 |
| 5 6 | 3 1 | 54 | | -0.003572 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 3 8 2 2 | 10 77 | 14562 | -0.212402 |
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.224590 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | 0.483582 |
| 8 3 1 5 | 1 3 3 2 | 7 48 | 17940 | -0.767888 |
| 8 3 1 5 | 2 3 3 2 | 8 48 | 17941 | 0.245907 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.003181
Printed all double excitations greater than 0.199975
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8743 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4912 %
Double Excitation Contribution : 99.5088 %
||T1||/||T2|| : 0.0703
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 | | 0.031210 |
| 5 6 | 2 1 | 53 | | 0.060659 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 3 8 1 2 | 3 77 | 14555 | 0.286726 |
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | 0.625449 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | 0.364646 |
| 8 3 1 5 | 1 3 3 2 | 7 48 | 17940 | 0.392057 |
| 8 3 1 5 | 2 3 3 2 | 8 48 | 17941 | 0.400672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.014016
Printed all double excitations greater than 0.199508
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.840614
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.340842 9.274777
2 0.741277 20.171165
3 0.852067 23.185935
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.852067
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.340864 9.275378
2 0.740625 20.153430
3 0.851465 23.169540
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.851465
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.340862 9.275333
2 0.740659 20.154350
3 0.851496 23.170387
Converged root to diff. -0.000031 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -193.804473358833263
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6915 %
Double Excitation Contribution : 4.3085 %
||T1||/||T2|| : 4.7128
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 | | 0.976263 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | 0.048754 |
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | 0.116300 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | 0.090444 |
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.043941 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.195644
Printed all double excitations greater than 0.041514
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0216 %
Double Excitation Contribution : 99.9784 %
||T1||/||T2|| : 0.0147
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 | | -0.003897 |
| 5 6 | 1 1 | 52 | | 0.011943 |
| 5 6 | 2 1 | 53 | | 0.006323 |
| 5 6 | 3 1 | 54 | | -0.003510 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 3 8 2 2 | 10 77 | 14562 | -0.213163 |
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.232763 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | 0.475181 |
| 8 3 1 5 | 1 3 3 2 | 7 48 | 17940 | -0.769092 |
| 8 3 1 5 | 2 3 3 2 | 8 48 | 17941 | 0.248421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.002939
Printed all double excitations greater than 0.199978
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5177 %
Double Excitation Contribution : 99.4823 %
||T1||/||T2|| : 0.0721
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 | | 0.031147 |
| 5 6 | 2 1 | 53 | | 0.062733 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 3 8 1 2 | 3 77 | 14555 | 0.283613 |
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | 0.633642 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | 0.371416 |
| 8 3 1 5 | 1 3 3 2 | 7 48 | 17940 | 0.387852 |
| 8 3 1 5 | 2 3 3 2 | 8 48 | 17941 | 0.389042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.014390
Printed all double excitations greater than 0.199482
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.740659
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.340647 9.269473
2 0.746740 20.319830
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.746740
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.340658 9.269770
2 0.746420 20.311114
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.746420
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.340657 9.269748
2 0.746436 20.311561
Converged root to diff. -0.000016 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -193.909533297347195
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2697 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7384 %
Double Excitation Contribution : 4.2616 %
||T1||/||T2|| : 4.7398
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 | | 0.976506 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | 0.048562 |
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | 0.115661 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | 0.089796 |
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.043426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.195692
Printed all double excitations greater than 0.041287
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0200 %
Double Excitation Contribution : 99.9800 %
||T1||/||T2|| : 0.0142
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | -0.003982 |
| 5 6 | 1 1 | 52 | | 0.011336 |
| 5 6 | 2 1 | 53 | | 0.006170 |
| 5 6 | 3 1 | 54 | | -0.003479 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 3 8 2 2 | 10 77 | 14562 | -0.213429 |
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.236691 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | 0.471170 |
| 8 3 1 5 | 1 3 3 2 | 7 48 | 17940 | -0.769630 |
| 8 3 1 5 | 2 3 3 2 | 8 48 | 17941 | 0.249556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.002832
Printed all double excitations greater than 0.199980
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.340657
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.340027 9.252616
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.340027
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.340026 9.252583
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -194.315943259635020
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8846 %
Double Excitation Contribution : 4.1154 %
||T1||/||T2|| : 4.8269
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 | | 0.977265 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | 0.047941 |
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | 0.113608 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | 0.087726 |
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.041875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.195841
Printed all double excitations greater than 0.040573
*******************************************************************************
--------------------------
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= 0.940880
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3230873156 8.7916530787
2 0.6984016206 19.0044748307
3 0.7416136071 20.1803327987
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -194.332882136826385
@@ 2 2 -193.957567831857631
@@ 2 3 -193.914355845324963
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7917 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7305 %
Double Excitation Contribution (+/-): 0.3335 % / 0.9360 %
||T1||/||T2|| : 8.8188
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 | | 0.989628 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | -0.051657 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | 0.037160 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | -0.046659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.198726
Printed all double excitations greater than 0.022534
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.0045 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0233 %
Double Excitation Contribution (+/-): 64.4410 % / 35.5357 %
||T1||/||T2|| : 0.0153
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 | | 0.005555 |
| 2 1 | 1 3 | 15 | | 0.004235 |
| 5 6 | 1 1 | 52 | | 0.011293 |
| 5 6 | 2 1 | 53 | | 0.006920 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 3 8 2 2 | 10 77 | (+) 14562 | -0.263359 |
| 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | 0.410766 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | (+) 14466 | 0.753657 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | 0.202356 |
| 8 3 1 5 | 1 3 3 2 | 7 48 | (-) 17940 | -0.309913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.003055
Printed all double excitations greater than 0.199977
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.1803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2882 %
Double Excitation Contribution (+/-): 35.0269 % / 64.6848 %
||T1||/||T2|| : 0.0538
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 | | -0.012832 |
| 5 6 | 1 1 | 52 | | 0.038605 |
| 5 6 | 2 1 | 53 | | 0.032584 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 3 8 2 2 | 10 77 | (+) 14562 | -0.200004 |
| 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | -0.556229 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | (+) 14466 | 0.553599 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | -0.245736 |
| 8 3 1 5 | 1 3 3 2 | 7 48 | (-) 17940 | 0.437860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.010738
Printed all double excitations greater than 0.199712
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.741614
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.322623 8.779029
2 0.708443 19.277714
3 0.751980 20.462416
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.751980
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.322644 8.779579
2 0.707955 19.264425
3 0.751476 20.448689
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.751476
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.322641 8.779521
2 0.707978 19.265074
3 0.751500 20.449359
Converged root to diff. -0.000025 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -193.904469328882612
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7581 %
Double Excitation Contribution (+/-): 0.3254 % / 0.9165 %
||T1||/||T2|| : 8.9174
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 | | 0.989774 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | -0.051055 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | 0.036566 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | -0.046065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.198754
Printed all double excitations greater than 0.022288
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0208 %
Double Excitation Contribution (+/-): 62.7440 % / 37.2352 %
||T1||/||T2|| : 0.0144
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 | | 0.005742 |
| 2 1 | 1 3 | 15 | | 0.004336 |
| 5 6 | 1 1 | 52 | | 0.010178 |
| 5 6 | 2 1 | 53 | | 0.006596 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 3 8 2 2 | 10 77 | (+) 14562 | -0.261935 |
| 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | 0.421121 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | (+) 14466 | 0.742785 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | 0.205626 |
| 8 3 1 5 | 1 3 3 2 | 7 48 | (-) 17940 | -0.317288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.002882
Printed all double excitations greater than 0.199979
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2859 %
Double Excitation Contribution (+/-): 36.7059 % / 63.0082 %
||T1||/||T2|| : 0.0535
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 | | -0.012860 |
| 5 6 | 1 1 | 52 | | 0.037361 |
| 5 6 | 2 1 | 53 | | 0.033606 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 3 8 2 2 | 10 77 | (+) 14562 | -0.206981 |
| 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | -0.551283 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | (+) 14466 | 0.565815 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | -0.239221 |
| 8 3 1 5 | 1 3 3 2 | 7 48 | (-) 17940 | 0.431772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.010693
Printed all double excitations greater than 0.199714
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.707978
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.322551 8.777073
2 0.710004 19.320200
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.710004
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.322560 8.777298
2 0.709911 19.317669
Converged root to diff. 0.000093 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -193.946058140374618
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7636 %
Double Excitation Contribution (+/-): 0.3238 % / 0.9126 %
||T1||/||T2|| : 8.9376
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 | | 0.989805 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | -0.050931 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | 0.036445 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | -0.045940 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.198760
Printed all double excitations greater than 0.022239
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0203 %
Double Excitation Contribution (+/-): 62.3982 % / 37.5815 %
||T1||/||T2|| : 0.0142
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.005781 |
| 2 1 | 1 3 | 15 | | 0.004355 |
| 5 6 | 1 1 | 52 | | 0.009959 |
| 5 6 | 2 1 | 53 | | 0.006523 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 3 8 2 2 | 10 77 | (+) 14562 | -0.261528 |
| 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | 0.423263 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | (+) 14466 | 0.740590 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | 0.206235 |
| 8 3 1 5 | 1 3 3 2 | 7 48 | (-) 17940 | -0.318721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.002848
Printed all double excitations greater than 0.199980
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.322560
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.321880 8.758795
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.321880
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.321878 8.758737
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -194.334091782418852
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8058 %
Double Excitation Contribution (+/-): 0.3117 % / 0.8825 %
||T1||/||T2|| : 9.0960
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 | | 0.990031 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | -0.049985 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | 0.035533 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | -0.045011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.198802
Printed all double excitations greater than 0.021856
*******************************************************************************
--------------------------
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= 1.042740
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3412965425 9.2871513476
2 0.7288924797 19.8341733137
3 0.8406135354 22.8742578843
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -194.314672909944278
@@ 3 2 -193.927076972716179
@@ 3 3 -193.815355917032605
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5933 %
Double Excitation Contribution : 4.4067 %
||T1||/||T2|| : 4.6576
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 | | 0.975754 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | 0.049132 |
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | 0.091794 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | 0.117609 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.045004 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.195544
Printed all double excitations greater than 0.041984
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8342 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0253 %
Double Excitation Contribution : 99.9747 %
||T1||/||T2|| : 0.0159
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 | | -0.003732 |
| 5 7 | 1 1 | 55 | | 0.013271 |
| 5 7 | 2 1 | 56 | | 0.006654 |
| 5 7 | 3 1 | 57 | | -0.003572 |
+-----------------------------------------------------------------------------+
| 7 1 1 5 | 5 12 3 2 | 19 81 | 14843 | -0.212403 |
| 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | 0.483580 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.224587 |
| 8 1 1 6 | 1 7 3 1 | 7 59 | 18413 | -0.767891 |
| 8 1 1 6 | 2 7 3 1 | 8 59 | 18414 | 0.245907 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.003181
Printed all double excitations greater than 0.199975
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8743 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4912 %
Double Excitation Contribution : 99.5088 %
||T1||/||T2|| : 0.0703
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 | | 0.031210 |
| 5 7 | 2 1 | 56 | | 0.060659 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 2 12 1 2 | 26 81 | 14850 | 0.286734 |
| 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | 0.364620 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | 0.625475 |
| 8 1 1 6 | 1 7 3 1 | 7 59 | 18413 | 0.392031 |
| 8 1 1 6 | 2 7 3 1 | 8 59 | 18414 | 0.400665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.014016
Printed all double excitations greater than 0.199508
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.840614
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.340842 9.274777
2 0.741277 20.171165
3 0.852067 23.185935
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.852067
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.340864 9.275378
2 0.740625 20.153430
3 0.851465 23.169540
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.851465
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.340862 9.275333
2 0.740659 20.154350
3 0.851496 23.170387
Converged root to diff. -0.000031 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -193.804473358544072
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6915 %
Double Excitation Contribution : 4.3085 %
||T1||/||T2|| : 4.7128
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 | | 0.976263 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | 0.048754 |
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | 0.090444 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | 0.116300 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.043941 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.195644
Printed all double excitations greater than 0.041514
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0216 %
Double Excitation Contribution : 99.9784 %
||T1||/||T2|| : 0.0147
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 | | -0.003897 |
| 5 7 | 1 1 | 55 | | 0.011943 |
| 5 7 | 2 1 | 56 | | 0.006323 |
| 5 7 | 3 1 | 57 | | -0.003510 |
+-----------------------------------------------------------------------------+
| 7 1 1 5 | 5 12 3 2 | 19 81 | 14843 | -0.213163 |
| 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | 0.475181 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.232762 |
| 8 1 1 6 | 1 7 3 1 | 7 59 | 18413 | -0.769092 |
| 8 1 1 6 | 2 7 3 1 | 8 59 | 18414 | 0.248421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.002939
Printed all double excitations greater than 0.199978
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5177 %
Double Excitation Contribution : 99.4823 %
||T1||/||T2|| : 0.0721
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 | | 0.031147 |
| 5 7 | 2 1 | 56 | | 0.062733 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 2 12 1 2 | 26 81 | 14850 | 0.283619 |
| 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | 0.371397 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | 0.633660 |
| 8 1 1 6 | 1 7 3 1 | 7 59 | 18413 | 0.387833 |
| 8 1 1 6 | 2 7 3 1 | 8 59 | 18414 | 0.389037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.014390
Printed all double excitations greater than 0.199482
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.740659
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.340647 9.269473
2 0.746740 20.319830
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.746740
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.340658 9.269770
2 0.746420 20.311114
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.746420
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.340657 9.269748
2 0.746436 20.311561
Converged root to diff. -0.000016 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -193.909533297346513
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2697 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7384 %
Double Excitation Contribution : 4.2616 %
||T1||/||T2|| : 4.7398
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 | | 0.976506 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | 0.048562 |
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | 0.089796 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | 0.115661 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.043426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.195692
Printed all double excitations greater than 0.041287
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0200 %
Double Excitation Contribution : 99.9800 %
||T1||/||T2|| : 0.0142
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | -0.003982 |
| 5 7 | 1 1 | 55 | | 0.011336 |
| 5 7 | 2 1 | 56 | | 0.006170 |
| 5 7 | 3 1 | 57 | | -0.003479 |
+-----------------------------------------------------------------------------+
| 7 1 1 5 | 5 12 3 2 | 19 81 | 14843 | -0.213429 |
| 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | 0.471170 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.236691 |
| 8 1 1 6 | 1 7 3 1 | 7 59 | 18413 | -0.769630 |
| 8 1 1 6 | 2 7 3 1 | 8 59 | 18414 | 0.249556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.002832
Printed all double excitations greater than 0.199980
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.340657
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.340027 9.252616
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.340027
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.340026 9.252583
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -194.315943259634906
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8846 %
Double Excitation Contribution : 4.1154 %
||T1||/||T2|| : 4.8269
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 | | 0.977265 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | 0.047941 |
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | 0.087726 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | 0.113608 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.041875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.195841
Printed all double excitations greater than 0.040573
*******************************************************************************
--------------------------
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= 0.940881
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3230873100 8.7916529264
2 0.6984016168 19.0044747274
3 0.7416136177 20.1803330870
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -194.332882142423188
@@ 3 2 -193.957567835653236
@@ 3 3 -193.914355834729861
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7917 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7305 %
Double Excitation Contribution (+/-): 0.3335 % / 0.9360 %
||T1||/||T2|| : 8.8188
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 | | 0.989628 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | -0.046659 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | -0.051657 |
| 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | -0.037160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.198726
Printed all double excitations greater than 0.022534
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.0045 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0233 %
Double Excitation Contribution (+/-): 64.4410 % / 35.5357 %
||T1||/||T2|| : 0.0153
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 | | 0.005555 |
| 3 1 | 1 3 | 15 | | 0.004234 |
| 5 7 | 1 1 | 55 | | 0.011293 |
| 5 7 | 2 1 | 56 | | 0.006921 |
+-----------------------------------------------------------------------------+
| 1 1 7 5 | 4 10 1 2 | 59 79 | (-) 14747 | 0.202310 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | 0.410809 |
| 8 1 1 6 | 1 7 3 1 | 7 59 | (+) 18413 | -0.753657 |
| 8 1 1 6 | 1 7 3 1 | 7 59 | (-) 18413 | -0.309874 |
| 8 1 1 6 | 2 7 3 1 | 8 59 | (+) 18414 | 0.263361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.003055
Printed all double excitations greater than 0.199977
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.1803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2883 %
Double Excitation Contribution (+/-): 35.0269 % / 64.6848 %
||T1||/||T2|| : 0.0538
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 | | 0.012833 |
| 5 7 | 1 1 | 55 | | -0.038606 |
| 5 7 | 2 1 | 56 | | -0.032585 |
+-----------------------------------------------------------------------------+
| 1 1 7 5 | 4 10 1 2 | 59 79 | (-) 14747 | 0.245453 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | 0.556523 |
| 8 1 1 6 | 1 7 3 1 | 7 59 | (+) 18413 | 0.553599 |
| 8 1 1 6 | 1 7 3 1 | 7 59 | (-) 18413 | -0.437557 |
| 8 1 1 6 | 2 7 3 1 | 8 59 | (+) 18414 | -0.200006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.010738
Printed all double excitations greater than 0.199712
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.741614
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.322623 8.779028
2 0.708443 19.277714
3 0.751980 20.462416
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.751980
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.322644 8.779579
2 0.707955 19.264425
3 0.751476 20.448689
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.751476
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.322641 8.779521
2 0.707978 19.265074
3 0.751500 20.449359
Converged root to diff. -0.000025 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -193.904469323242409
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7581 %
Double Excitation Contribution (+/-): 0.3254 % / 0.9165 %
||T1||/||T2|| : 8.9174
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 | | 0.989774 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | -0.046065 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | -0.051055 |
| 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | -0.036566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.198754
Printed all double excitations greater than 0.022288
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0208 %
Double Excitation Contribution (+/-): 62.7440 % / 37.2352 %
||T1||/||T2|| : 0.0144
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 | | 0.005742 |
| 3 1 | 1 3 | 15 | | 0.004336 |
| 5 7 | 1 1 | 55 | | 0.010178 |
| 5 7 | 2 1 | 56 | | 0.006596 |
+-----------------------------------------------------------------------------+
| 1 1 7 5 | 4 10 1 2 | 59 79 | (-) 14747 | 0.205589 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | 0.421158 |
| 8 1 1 6 | 1 7 3 1 | 7 59 | (+) 18413 | -0.742785 |
| 8 1 1 6 | 1 7 3 1 | 7 59 | (-) 18413 | -0.317252 |
| 8 1 1 6 | 2 7 3 1 | 8 59 | (+) 18414 | 0.261934 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.002882
Printed all double excitations greater than 0.199979
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2859 %
Double Excitation Contribution (+/-): 36.7059 % / 63.0082 %
||T1||/||T2|| : 0.0535
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 | | 0.012860 |
| 5 7 | 1 1 | 55 | | -0.037361 |
| 5 7 | 2 1 | 56 | | -0.033606 |
+-----------------------------------------------------------------------------+
| 1 1 7 5 | 4 10 1 2 | 59 79 | (-) 14747 | 0.238795 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | 0.551707 |
| 8 1 1 6 | 1 7 3 1 | 7 59 | (+) 18413 | 0.565816 |
| 8 1 1 6 | 1 7 3 1 | 7 59 | (-) 18413 | -0.431348 |
| 8 1 1 6 | 2 7 3 1 | 8 59 | (+) 18414 | -0.206978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.010693
Printed all double excitations greater than 0.199714
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.707978
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.322551 8.777073
2 0.710004 19.320200
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.710004
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.322560 8.777298
2 0.709911 19.317669
Converged root to diff. 0.000093 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -193.946058140630640
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7636 %
Double Excitation Contribution (+/-): 0.3238 % / 0.9126 %
||T1||/||T2|| : 8.9376
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 | | 0.989805 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | -0.045940 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | -0.050931 |
| 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | -0.036445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.198760
Printed all double excitations greater than 0.022239
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0203 %
Double Excitation Contribution (+/-): 62.3982 % / 37.5815 %
||T1||/||T2|| : 0.0142
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.005780 |
| 3 1 | 1 3 | 15 | | 0.004356 |
| 5 7 | 1 1 | 55 | | 0.009959 |
| 5 7 | 2 1 | 56 | | 0.006523 |
+-----------------------------------------------------------------------------+
| 1 1 7 5 | 4 10 1 2 | 59 79 | (-) 14747 | 0.206229 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | 0.423269 |
| 8 1 1 6 | 1 7 3 1 | 7 59 | (+) 18413 | -0.740590 |
| 8 1 1 6 | 1 7 3 1 | 7 59 | (-) 18413 | -0.318714 |
| 8 1 1 6 | 2 7 3 1 | 8 59 | (+) 18414 | 0.261528 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.002848
Printed all double excitations greater than 0.199980
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.322560
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.321880 8.758795
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.321880
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.321878 8.758737
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -194.334091782425190
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8058 %
Double Excitation Contribution (+/-): 0.3117 % / 0.8825 %
||T1||/||T2|| : 9.0960
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 | | 0.990031 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | -0.045011 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | -0.049985 |
| 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | -0.035533 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.198802
Printed all double excitations greater than 0.021856
*******************************************************************************
--------------------------
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= 0.910544
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7143791720 19.4392461219
2 0.7486732063 20.3724342634
3 0.7734465077 21.0465500881
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -193.941590280409542
@@ 4 2 -193.907296246181517
@@ 4 3 -193.882522944700867
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.4392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.4978 %
Double Excitation Contribution : 90.5022 %
||T1||/||T2|| : 0.3240
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 | | -0.217541 |
| 7 6 | 1 1 | 30 | | -0.217541 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 4 1 1 | 53 56 | 12502 | 0.453733 |
| 4 1 5 5 | 3 11 2 1 | 29 67 | 16200 | -0.194411 |
| 3 1 6 5 | 7 11 1 1 | 36 67 | 16207 | -0.518118 |
| 7 2 2 6 | 4 1 1 1 | 13 83 | 16872 | -0.518118 |
| 6 2 3 6 | 4 1 1 1 | 20 83 | 16879 | -0.194411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.061637
Printed all double excitations greater than 0.190265
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 57.8514 %
Double Excitation Contribution : 42.1486 %
||T1||/||T2|| : 1.1716
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 | | -0.536951 |
| 7 6 | 1 1 | 30 | | 0.536951 |
+-----------------------------------------------------------------------------+
| 4 1 5 5 | 3 11 2 1 | 29 67 | 16200 | 0.318743 |
| 3 1 6 5 | 7 11 1 1 | 36 67 | 16207 | 0.318743 |
| 7 2 2 6 | 4 1 1 1 | 13 83 | 16872 | -0.318743 |
| 6 2 3 6 | 4 1 1 1 | 20 83 | 16879 | -0.318743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.152120
Printed all double excitations greater than 0.129844
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.0466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.3857 %
Double Excitation Contribution : 24.6143 %
||T1||/||T2|| : 1.7501
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 | | 0.613316 |
| 7 6 | 1 1 | 30 | | 0.613316 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 4 1 1 | 53 56 | 12502 | 0.343370 |
| 4 1 5 5 | 3 11 2 1 | 29 67 | 16200 | 0.160021 |
| 3 1 6 5 | 7 11 1 1 | 36 67 | 16207 | -0.144405 |
| 7 2 2 6 | 4 1 1 1 | 13 83 | 16872 | -0.144405 |
| 6 2 3 6 | 4 1 1 1 | 20 83 | 16879 | 0.160021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.173650
Printed all double excitations greater than 0.099226
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.773447
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.720403 19.603162
2 0.751388 20.446303
3 0.774904 21.086213
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.774904
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.720343 19.601518
2 0.751362 20.445597
3 0.774889 21.085808
Converged root to diff. 0.000015 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -193.881080246203510
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.6015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.3788 %
Double Excitation Contribution : 88.6212 %
||T1||/||T2|| : 0.3583
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 | | -0.238129 |
| 7 6 | 1 1 | 30 | | -0.238129 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 4 1 1 | 53 56 | 12502 | 0.445166 |
| 4 1 5 5 | 3 11 2 1 | 29 67 | 16200 | -0.196075 |
| 3 1 6 5 | 7 11 1 1 | 36 67 | 16207 | -0.512686 |
| 7 2 2 6 | 4 1 1 1 | 13 83 | 16872 | -0.512686 |
| 6 2 3 6 | 4 1 1 1 | 20 83 | 16879 | -0.196075 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9561
Printed all single excitations greater than 0.067465
Printed all double excitations greater than 0.188278
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.4456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 64.2866 %
Double Excitation Contribution : 35.7134 %
||T1||/||T2|| : 1.3417
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 | | -0.566049 |
| 7 6 | 1 1 | 30 | | 0.566049 |
+-----------------------------------------------------------------------------+
| 4 1 5 5 | 3 11 2 1 | 29 67 | 16200 | 0.292234 |
| 3 1 6 5 | 7 11 1 1 | 36 67 | 16207 | 0.292234 |
| 7 2 2 6 | 4 1 1 1 | 13 83 | 16872 | -0.292234 |
| 6 2 3 6 | 4 1 1 1 | 20 83 | 16879 | -0.292234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.160358
Printed all double excitations greater than 0.119521
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.0858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.4195 %
Double Excitation Contribution : 24.5805 %
||T1||/||T2|| : 1.7516
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 | | 0.613463 |
| 7 6 | 1 1 | 30 | | 0.613463 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 4 1 1 | 53 56 | 12502 | 0.348200 |
| 4 1 5 5 | 3 11 2 1 | 29 67 | 16200 | 0.129965 |
| 3 1 6 5 | 7 11 1 1 | 36 67 | 16207 | -0.162279 |
| 7 2 2 6 | 4 1 1 1 | 13 83 | 16872 | -0.162279 |
| 6 2 3 6 | 4 1 1 1 | 20 83 | 16879 | 0.129965 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.173689
Printed all double excitations greater than 0.099157
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= 0.751362
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.721307 19.627769
2 0.751757 20.456350
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= 0.751757
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.721291 19.627330
2 0.751750 20.456166
Converged root to diff. 0.000007 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -193.904219143190147
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.6273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.7366 %
Double Excitation Contribution : 88.2634 %
||T1||/||T2|| : 0.3647
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 | | -0.241846 |
| 7 6 | 1 1 | 30 | | -0.241846 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 4 1 1 | 53 56 | 12502 | 0.443551 |
| 4 1 5 5 | 3 11 2 1 | 29 67 | 16200 | -0.196255 |
| 3 1 6 5 | 7 11 1 1 | 36 67 | 16207 | -0.511702 |
| 7 2 2 6 | 4 1 1 1 | 13 83 | 16872 | -0.511702 |
| 6 2 3 6 | 4 1 1 1 | 20 83 | 16879 | -0.196255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.068517
Printed all double excitations greater than 0.187897
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.4562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 65.2028 %
Double Excitation Contribution : 34.7972 %
||T1||/||T2|| : 1.3689
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 | | -0.570071 |
| 7 6 | 1 1 | 30 | | 0.570071 |
+-----------------------------------------------------------------------------+
| 4 1 5 5 | 3 11 2 1 | 29 67 | 16200 | 0.288259 |
| 3 1 6 5 | 7 11 1 1 | 36 67 | 16207 | 0.288259 |
| 7 2 2 6 | 4 1 1 1 | 13 83 | 16872 | -0.288259 |
| 6 2 3 6 | 4 1 1 1 | 20 83 | 16879 | -0.288259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.161496
Printed all double excitations greater than 0.117978
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.721291
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.722512 19.660549
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.722512
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.722463 19.659228
Converged root to diff. 0.000049 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -193.933506095906864
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.6592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.2078 %
Double Excitation Contribution : 87.7922 %
||T1||/||T2|| : 0.3729
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 | | -0.246658 |
| 7 6 | 1 1 | 30 | | -0.246658 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 4 1 1 | 53 56 | 12502 | 0.441393 |
| 4 1 5 5 | 3 11 2 1 | 29 67 | 16200 | -0.196679 |
| 3 1 6 5 | 7 11 1 1 | 36 67 | 16207 | -0.510323 |
| 7 2 2 6 | 4 1 1 1 | 13 83 | 16872 | -0.510323 |
| 6 2 3 6 | 4 1 1 1 | 20 83 | 16879 | -0.196679 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.069879
Printed all double excitations greater than 0.187395
*******************************************************************************
--------------------------
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= 0.874853
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6779430965 18.4477700725
2 0.7047004558 19.1758748546
3 0.7256298793 19.7453934392
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -193.978026355906337
@@ 4 2 -193.951268996688412
@@ 4 3 -193.930339573171295
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.4478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.5093 %
Double Excitation Contribution (+/-): 0.1144 % / 90.3764 %
||T1||/||T2|| : 0.3242
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 | | -0.217714 |
| 7 6 | 1 1 | 30 | | 0.217714 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 4 1 1 | 53 56 | (-) 12502 | -0.502960 |
| 4 1 6 6 | 2 4 1 1 | 54 56 | (-) 12503 | 0.191663 |
| 4 1 6 6 | 1 5 1 1 | 53 57 | (-) 12570 | 0.191663 |
| 3 1 6 5 | 7 11 1 1 | 36 67 | (-) 16207 | -0.525574 |
| 7 2 2 6 | 4 1 1 1 | 13 83 | (-) 16872 | 0.525574 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.061674
Printed all double excitations greater than 0.190253
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.0329 %
Double Excitation Contribution (+/-): 0.0289 % / 85.9382 %
||T1||/||T2|| : 0.4040
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 | | -0.264495 |
| 7 6 | 1 1 | 30 | | -0.264495 |
+-----------------------------------------------------------------------------+
| 4 1 5 5 | 3 11 2 1 | 29 67 | (-) 16200 | -0.398328 |
| 3 1 6 5 | 7 11 1 1 | 36 67 | (-) 16207 | 0.513134 |
| 7 2 2 6 | 4 1 1 1 | 13 83 | (-) 16872 | 0.513134 |
| 6 2 3 6 | 4 1 1 1 | 20 83 | (-) 16879 | -0.398328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.074921
Printed all double excitations greater than 0.185437
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.3985 %
Double Excitation Contribution (+/-): 0.1508 % / 21.4507 %
||T1||/||T2|| : 1.9051
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 | | 0.624640 |
| 7 6 | 1 1 | 30 | | 0.624640 |
+-----------------------------------------------------------------------------+
| 4 1 5 5 | 3 11 2 1 | 29 67 | (-) 16200 | -0.295351 |
| 3 1 6 5 | 7 11 1 1 | 36 67 | (-) 16207 | -0.132828 |
| 7 2 2 6 | 4 1 1 1 | 13 83 | (-) 16872 | -0.132828 |
| 6 2 3 6 | 4 1 1 1 | 20 83 | (-) 16879 | -0.295351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.177086
Printed all double excitations greater than 0.092955
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.725630
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.685326 18.648661
2 0.711839 19.370113
3 0.729383 19.847508
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.729383
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.685151 18.643900
2 0.711676 19.365684
3 0.729341 19.846365
Converged root to diff. 0.000042 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -193.926628943093277
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.6439 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.8726 %
Double Excitation Contribution (+/-): 0.1170 % / 89.0104 %
||T1||/||T2|| : 0.3493
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 | | -0.232803 |
| 7 6 | 1 1 | 30 | | 0.232803 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 4 1 1 | 53 56 | (-) 12502 | -0.498555 |
| 4 1 6 6 | 2 4 1 1 | 54 56 | (-) 12503 | 0.191046 |
| 4 1 6 6 | 1 5 1 1 | 53 57 | (-) 12570 | 0.191046 |
| 3 1 6 5 | 7 11 1 1 | 36 67 | (-) 16207 | -0.521424 |
| 7 2 2 6 | 4 1 1 1 | 13 83 | (-) 16872 | 0.521424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.065947
Printed all double excitations greater than 0.188815
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3657 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.8344 %
Double Excitation Contribution (+/-): 0.0393 % / 79.1263 %
||T1||/||T2|| : 0.5130
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 | | -0.322250 |
| 7 6 | 1 1 | 30 | | -0.322250 |
+-----------------------------------------------------------------------------+
| 4 1 5 5 | 3 11 2 1 | 29 67 | (-) 16200 | -0.372642 |
| 3 1 6 5 | 7 11 1 1 | 36 67 | (-) 16207 | 0.499404 |
| 7 2 2 6 | 4 1 1 1 | 13 83 | (-) 16872 | 0.499404 |
| 6 2 3 6 | 4 1 1 1 | 20 83 | (-) 16879 | -0.372642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.091289
Printed all double excitations greater than 0.177950
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.4895 %
Double Excitation Contribution (+/-): 0.1457 % / 17.3648 %
||T1||/||T2|| : 2.1705
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 | | 0.640752 |
| 7 6 | 1 1 | 30 | | 0.640752 |
+-----------------------------------------------------------------------------+
| 4 1 5 5 | 3 11 2 1 | 29 67 | (-) 16200 | -0.278625 |
| 6 2 3 6 | 4 1 1 1 | 20 83 | (-) 16879 | -0.278625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.181647
Printed all double excitations greater than 0.083691
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= 0.711676
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.685976 18.666354
2 0.712458 19.386965
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= 0.712458
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.685942 18.665441
2 0.712429 19.386169
Converged root to diff. 0.000029 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -193.943540836596981
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.6654 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.0443 %
Double Excitation Contribution (+/-): 0.1172 % / 88.8385 %
||T1||/||T2|| : 0.3524
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 | | -0.234634 |
| 7 6 | 1 1 | 30 | | 0.234634 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 4 1 1 | 53 56 | (-) 12502 | -0.498024 |
| 4 1 6 6 | 2 4 1 1 | 54 56 | (-) 12503 | 0.190972 |
| 4 1 6 6 | 1 5 1 1 | 53 57 | (-) 12570 | 0.190972 |
| 3 1 6 5 | 7 11 1 1 | 36 67 | (-) 16207 | -0.520883 |
| 7 2 2 6 | 4 1 1 1 | 13 83 | (-) 16872 | 0.520883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.066466
Printed all double excitations greater than 0.188633
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.9528 %
Double Excitation Contribution (+/-): 0.0410 % / 78.0061 %
||T1||/||T2|| : 0.5304
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 | | -0.330782 |
| 7 6 | 1 1 | 30 | | -0.330782 |
+-----------------------------------------------------------------------------+
| 4 1 5 5 | 3 11 2 1 | 29 67 | (-) 16200 | -0.367906 |
| 3 1 6 5 | 7 11 1 1 | 36 67 | (-) 16207 | 0.497371 |
| 7 2 2 6 | 4 1 1 1 | 13 83 | (-) 16872 | 0.497371 |
| 6 2 3 6 | 4 1 1 1 | 20 83 | (-) 16879 | -0.367906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.093708
Printed all double excitations greater than 0.176689
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.685942
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.687158 18.698520
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.687158
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.687107 18.697130
Converged root to diff. 0.000051 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -193.968862539423128
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.6971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.3057 %
Double Excitation Contribution (+/-): 0.1177 % / 88.5766 %
||T1||/||T2|| : 0.3570
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 | | -0.237396 |
| 7 6 | 1 1 | 30 | | 0.237396 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 4 1 1 | 53 56 | (-) 12502 | -0.497164 |
| 4 1 6 6 | 2 4 1 1 | 54 56 | (-) 12503 | 0.190818 |
| 4 1 6 6 | 1 5 1 1 | 53 57 | (-) 12570 | 0.190818 |
| 3 1 6 5 | 7 11 1 1 | 36 67 | (-) 16207 | -0.520103 |
| 7 2 2 6 | 4 1 1 1 | 13 83 | (-) 16872 | 0.520103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.067248
Printed all double excitations greater than 0.188355
*******************************************************************************
--------------------------
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= 1.045267
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3315513798 9.0219719811
2 0.3669104087 9.9841401020
3 0.7893463316 21.4792063052
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -194.324418072647518
@@ 5 2 -194.289059043738604
@@ 5 3 -193.866623120797982
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7740 %
Double Excitation Contribution : 3.2260 %
||T1||/||T2|| : 5.4771
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 | | 0.695076 |
| 3 7 | 1 1 | 90 | | -0.695076 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | 0.040039 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.085064 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | -0.040039 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.085064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.196748
Printed all double excitations greater than 0.035922
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9841 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3826 %
Double Excitation Contribution : 3.6174 %
||T1||/||T2|| : 5.1618
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 | | 0.693224 |
| 3 7 | 1 1 | 90 | | 0.693224 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | 0.059694 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.084534 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | 0.059694 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | 0.084534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.196349
Printed all double excitations greater than 0.038039
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0187 %
Double Excitation Contribution : 99.9813 %
||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 6 | 1 1 | 83 | | 0.008861 |
| 3 7 | 1 1 | 90 | | -0.008861 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 7 2 2 1 | 52 53 | 12708 | 0.590511 |
| 2 5 5 6 | 7 3 2 1 | 52 54 | 12776 | -0.365770 |
| 4 5 6 7 | 3 2 1 1 | 55 56 | 17539 | -0.590511 |
| 4 5 6 7 | 3 3 1 1 | 55 57 | 17607 | 0.365769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.002731
Printed all double excitations greater than 0.199981
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.789346
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.331137 9.010692
2 0.366285 9.967120
3 0.806202 21.937883
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.806202
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.331160 9.011314
2 0.366319 9.968047
3 0.805190 21.910326
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.805190
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.331158 9.011269
2 0.366316 9.967978
3 0.805251 21.911991
Converged root to diff. -0.000061 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -193.850718557755982
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8225 %
Double Excitation Contribution : 3.1775 %
||T1||/||T2|| : 5.5201
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 | | 0.695250 |
| 3 7 | 1 1 | 90 | | -0.695250 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | 0.039453 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.084246 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | -0.039453 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.084246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.196797
Printed all double excitations greater than 0.035651
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9680 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4498 %
Double Excitation Contribution : 3.5502 %
||T1||/||T2|| : 5.2123
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 | | 0.693465 |
| 3 7 | 1 1 | 90 | | 0.693465 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | 0.058701 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.083558 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | 0.058701 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | 0.083558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.196418
Printed all double excitations greater than 0.037684
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.9120 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0159 %
Double Excitation Contribution : 99.9841 %
||T1||/||T2|| : 0.0126
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 | | 0.008041 |
| 2 6 | 3 1 | 85 | | 0.002650 |
| 3 7 | 1 1 | 90 | | -0.008041 |
| 3 7 | 3 1 | 92 | | -0.002650 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 7 2 2 1 | 52 53 | 12708 | 0.589646 |
| 2 5 5 6 | 7 3 2 1 | 52 54 | 12776 | -0.366179 |
| 4 5 6 7 | 3 2 1 1 | 55 56 | 17539 | -0.589646 |
| 4 5 6 7 | 3 3 1 1 | 55 57 | 17607 | 0.366179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.002521
Printed all double excitations greater than 0.199984
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= 0.366316
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.330634 8.997009
2 0.365563 9.947473
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= 0.365563
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.330633 8.996985
2 0.365562 9.947438
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 -194.290407816808511
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8928 %
Double Excitation Contribution : 3.1072 %
||T1||/||T2|| : 5.5842
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 | | 0.695503 |
| 3 7 | 1 1 | 90 | | -0.695503 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | 0.038624 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.083044 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | -0.038624 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.083044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.196868
Printed all double excitations greater than 0.035254
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5446 %
Double Excitation Contribution : 3.4554 %
||T1||/||T2|| : 5.2858
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 | | 0.693805 |
| 3 7 | 1 1 | 90 | | 0.693805 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | 0.057330 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.082173 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | 0.057330 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | 0.082173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.196514
Printed all double excitations greater than 0.037177
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.330633
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.330601 8.996121
Converged root to diff. 0.000032 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -194.325368061840038
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8973 %
Double Excitation Contribution : 3.1027 %
||T1||/||T2|| : 5.5883
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 | | 0.695519 |
| 3 7 | 1 1 | 90 | | -0.695519 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | 0.038579 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.082973 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | -0.038579 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.082973 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.196873
Printed all double excitations greater than 0.035229
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 40530
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.985383
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2896667554 7.8822333742
2 0.3168338357 8.6214872332
3 0.7650911220 20.8191884763
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -194.366302697040140
@@ 5 2 -194.339135616773177
@@ 5 3 -193.890878330451045
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2610 %
Double Excitation Contribution (+/-): 0.2301 % / 0.5089 %
||T1||/||T2|| : 11.5894
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 | | 0.702057 |
| 3 7 | 1 1 | 90 | | 0.702057 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 83 | (+) 7879 | 0.024380 |
| 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | -0.020164 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.026554 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | -0.020164 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | -0.026554 |
| 2 7 7 6 | 1 1 1 1 | 37 30 | (+) 19652 | -0.024380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.199260
Printed all double excitations greater than 0.017193
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6215 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1699 %
Double Excitation Contribution (+/-): 0.1693 % / 0.6608 %
||T1||/||T2|| : 10.9298
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 | | 0.703312 |
| 3 7 | 1 1 | 90 | | -0.703312 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | -0.031423 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.026760 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | 0.031423 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.026760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.199168
Printed all double excitations greater than 0.018222
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0128 %
Double Excitation Contribution (+/-): 0.0401 % / 99.9471 %
||T1||/||T2|| : 0.0113
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 | | 0.007887 |
| 3 7 | 1 1 | 90 | | -0.007887 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 7 2 2 1 | 52 53 | (-) 12708 | -0.692375 |
| 4 5 6 7 | 3 2 1 1 | 55 56 | (-) 17539 | 0.692375 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.002262
Printed all double excitations greater than 0.199987
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.765091
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.289195 7.869389
2 0.316417 8.610152
3 0.778777 21.191609
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.778777
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.289224 7.870197
2 0.316444 8.610871
3 0.777991 21.170219
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.777991
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.289222 7.870138
2 0.316442 8.610815
3 0.778037 21.171453
Converged root to diff. -0.000045 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -193.877932842061654
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2706 %
Double Excitation Contribution (+/-): 0.2264 % / 0.5030 %
||T1||/||T2|| : 11.6658
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 | | 0.702090 |
| 3 7 | 1 1 | 90 | | 0.702090 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 83 | (+) 7879 | 0.024054 |
| 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | -0.019930 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.026323 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | -0.019930 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | -0.026323 |
| 2 7 7 6 | 1 1 1 1 | 37 30 | (+) 19652 | -0.024054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.199269
Printed all double excitations greater than 0.017081
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1805 %
Double Excitation Contribution (+/-): 0.1673 % / 0.6522 %
||T1||/||T2|| : 11.0012
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 | | 0.703350 |
| 3 7 | 1 1 | 90 | | -0.703350 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | -0.031080 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.026515 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | 0.031080 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.026515 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9964
Printed all single excitations greater than 0.199179
Printed all double excitations greater than 0.018105
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.1715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0115 %
Double Excitation Contribution (+/-): 0.0415 % / 99.9470 %
||T1||/||T2|| : 0.0107
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 | | 0.007470 |
| 3 7 | 1 1 | 90 | | -0.007470 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 7 2 2 1 | 52 53 | (-) 12708 | -0.691766 |
| 4 5 6 7 | 3 2 1 1 | 55 56 | (-) 17539 | 0.691766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.002145
Printed all double excitations greater than 0.199988
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= 0.316442
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.288481 7.849955
2 0.315789 8.593067
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= 0.315789
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.288479 7.849920
2 0.315788 8.593034
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 -194.340181268081068
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8499 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2875 %
Double Excitation Contribution (+/-): 0.2201 % / 0.4924 %
||T1||/||T2|| : 11.8045
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 | | 0.702148 |
| 3 7 | 1 1 | 90 | | 0.702148 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 83 | (+) 7879 | 0.023492 |
| 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | -0.019531 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.025902 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | -0.019531 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | -0.025902 |
| 2 7 7 6 | 1 1 1 1 | 37 30 | (+) 19652 | -0.023492 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.199286
Printed all double excitations greater than 0.016882
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1994 %
Double Excitation Contribution (+/-): 0.1639 % / 0.6367 %
||T1||/||T2|| : 11.1314
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 | | 0.703417 |
| 3 7 | 1 1 | 90 | | -0.703417 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | -0.030466 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.026078 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | 0.030466 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.026078 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9964
Printed all single excitations greater than 0.199198
Printed all double excitations greater than 0.017895
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.288479
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.288446 7.849005
Converged root to diff. 0.000034 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -194.367523808158211
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2883 %
Double Excitation Contribution (+/-): 0.2198 % / 0.4919 %
||T1||/||T2|| : 11.8113
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 | | 0.702151 |
| 3 7 | 1 1 | 90 | | 0.702151 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 83 | (+) 7879 | 0.023468 |
| 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | -0.019514 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.025883 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | -0.019514 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | -0.025883 |
| 2 7 7 6 | 1 1 1 1 | 37 30 | (+) 19652 | -0.023468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.199287
Printed all double excitations greater than 0.016873
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.940712
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3925310122 10.6813121870
2 0.4787094915 13.0263478973
3 0.7158031097 19.4779934356
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -194.263438440257602
@@ 6 2 -194.177259960978148
@@ 6 3 -193.940166342789411
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6646 %
Double Excitation Contribution : 3.3354 %
||T1||/||T2|| : 5.3834
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 | | 0.940668 |
| 1 6 | 2 1 | 54 | | -0.281344 |
+-----------------------------------------------------------------------------+
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.052388 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | 0.085894 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | 0.061898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.196636
Printed all double excitations greater than 0.036526
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0431 %
Double Excitation Contribution : 4.9569 %
||T1||/||T2|| : 4.3788
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 | | 0.270519 |
| 1 6 | 2 1 | 54 | | 0.934895 |
+-----------------------------------------------------------------------------+
| 7 5 3 6 | 7 13 1 1 | 56 64 | 6104 | -0.086579 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.092832 |
| 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | 0.102186 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | 0.076880 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.194980
Printed all double excitations greater than 0.044528
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1443 %
Double Excitation Contribution : 99.8557 %
||T1||/||T2|| : 0.0380
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 | | 0.032097 |
| 1 6 | 2 1 | 54 | | -0.015734 |
+-----------------------------------------------------------------------------+
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | 0.585285 |
| 8 7 1 5 | 3 4 2 2 | 6 48 | 17939 | 0.773770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.007597
Printed all double excitations greater than 0.199856
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.715803
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.392302 10.675092
2 0.478672 13.025319
3 0.731292 19.899459
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.731292
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.392316 10.675455
2 0.478676 13.025423
3 0.730315 19.872872
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.730315
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.392315 10.675422
2 0.478674 13.025390
3 0.730373 19.874451
Converged root to diff. -0.000058 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -193.925596800654091
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6754 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7281 %
Double Excitation Contribution : 3.2719 %
||T1||/||T2|| : 5.4372
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 | | 0.940549 |
| 1 6 | 2 1 | 54 | | -0.282856 |
+-----------------------------------------------------------------------------+
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.050319 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | 0.085231 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | 0.061218 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.196701
Printed all double excitations greater than 0.036177
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2448 %
Double Excitation Contribution : 4.7552 %
||T1||/||T2|| : 4.4754
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 | | 0.272792 |
| 1 6 | 2 1 | 54 | | 0.935311 |
+-----------------------------------------------------------------------------+
| 7 5 3 6 | 7 13 1 1 | 56 64 | 6104 | -0.081447 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.088443 |
| 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | 0.101319 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | 0.076081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.195187
Printed all double excitations greater than 0.043613
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8745 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1368 %
Double Excitation Contribution : 99.8632 %
||T1||/||T2|| : 0.0370
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 | | 0.033398 |
| 1 6 | 2 1 | 54 | | -0.009343 |
| 2 5 | 1 2 | 46 | | 0.007656 |
+-----------------------------------------------------------------------------+
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | 0.599459 |
| 8 7 1 5 | 3 4 2 2 | 6 48 | 17939 | 0.762979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.007398
Printed all double excitations greater than 0.199863
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= 0.478674
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.392109 10.669820
2 0.478612 13.023686
Converged root to diff. 0.000063 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -194.177357775431233
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7892 %
Double Excitation Contribution : 3.2108 %
||T1||/||T2|| : 5.4904
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 | | 0.940441 |
| 1 6 | 2 1 | 54 | | -0.284289 |
+-----------------------------------------------------------------------------+
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.048399 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | 0.084536 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | 0.060528 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.196763
Printed all double excitations greater than 0.035837
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4263 %
Double Excitation Contribution : 4.5737 %
||T1||/||T2|| : 4.5677
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 | | 0.274885 |
| 1 6 | 2 1 | 54 | | 0.935666 |
+-----------------------------------------------------------------------------+
| 7 5 3 6 | 7 13 1 1 | 56 64 | 6104 | -0.076824 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.084388 |
| 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | 0.100422 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | 0.075242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.195373
Printed all double excitations greater than 0.042773
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.392109
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.392047 10.668150
Converged root to diff. 0.000061 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -194.263922138337051
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8071 %
Double Excitation Contribution : 3.1929 %
||T1||/||T2|| : 5.5063
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 | | 0.940492 |
| 1 6 | 2 1 | 54 | | -0.284435 |
+-----------------------------------------------------------------------------+
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.047855 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | 0.084325 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | 0.060318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.196781
Printed all double excitations greater than 0.035737
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.917688
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3666457651 9.9769387838
2 0.4716933777 12.8354297298
3 0.6989024237 19.0181023755
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -194.289323687322593
@@ 6 2 -194.184276074749619
@@ 6 3 -193.957067028787264
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1030 %
Double Excitation Contribution (+/-): 0.2189 % / 0.6781 %
||T1||/||T2|| : 10.5111
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 | | 0.967124 |
| 1 6 | 2 1 | 54 | | -0.223980 |
+-----------------------------------------------------------------------------+
| 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | -0.019146 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | -0.038709 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | (+) 11557 | 0.024139 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | -0.032526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.199101
Printed all double excitations greater than 0.018942
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5222 %
Double Excitation Contribution (+/-): 0.3964 % / 1.0814 %
||T1||/||T2|| : 8.1651
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 | | 0.217316 |
| 1 6 | 2 1 | 54 | | 0.966281 |
+-----------------------------------------------------------------------------+
| 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | -0.045447 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.036352 |
| 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | -0.045214 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | (+) 11652 | 0.030204 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | (-) 11652 | -0.039947 |
| 8 7 1 5 | 3 4 2 2 | 6 48 | (+) 17939 | 0.040757 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.198517
Printed all double excitations greater than 0.024313
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8749 %
Double Excitation Contribution (+/-): 12.6192 % / 86.5059 %
||T1||/||T2|| : 0.0939
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 | | 0.071461 |
| 1 6 | 2 1 | 54 | | 0.058475 |
+-----------------------------------------------------------------------------+
| 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | 0.290172 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.385517 |
| 8 7 1 5 | 3 4 2 2 | 6 48 | (+) 17939 | -0.350205 |
| 8 7 1 5 | 3 4 2 2 | 6 48 | (-) 17939 | -0.769514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.018707
Printed all double excitations greater than 0.199123
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.698902
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.366382 9.969748
2 0.471583 12.832438
3 0.712906 19.399173
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.712906
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.366409 9.970492
2 0.471590 12.832630
3 0.712079 19.376665
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.712079
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.366407 9.970445
2 0.471588 12.832567
3 0.712128 19.378001
Converged root to diff. -0.000049 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -193.943840990918744
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1179 %
Double Excitation Contribution (+/-): 0.2159 % / 0.6662 %
||T1||/||T2|| : 10.6006
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 53 | | 0.967049 |
| 1 6 | 2 1 | 54 | | -0.224629 |
+-----------------------------------------------------------------------------+
| 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | -0.038338 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | (+) 11557 | 0.023810 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | -0.032221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.199116
Printed all double excitations greater than 0.018784
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5926 %
Double Excitation Contribution (+/-): 0.3719 % / 1.0355 %
||T1||/||T2|| : 8.3697
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 | | 0.218530 |
| 1 6 | 2 1 | 54 | | 0.966370 |
+-----------------------------------------------------------------------------+
| 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | -0.042856 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.034578 |
| 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | -0.044807 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | (+) 11652 | 0.029868 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | (-) 11652 | -0.039552 |
| 8 7 1 5 | 3 4 2 2 | 6 48 | (+) 17939 | 0.038047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.198588
Printed all double excitations greater than 0.023727
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7156 %
Double Excitation Contribution (+/-): 12.7582 % / 86.5262 %
||T1||/||T2|| : 0.0849
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 | | 0.065690 |
| 1 6 | 2 1 | 54 | | 0.051121 |
+-----------------------------------------------------------------------------+
| 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | 0.278702 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.395795 |
| 8 7 1 5 | 3 4 2 2 | 6 48 | (+) 17939 | -0.351948 |
| 8 7 1 5 | 3 4 2 2 | 6 48 | (-) 17939 | -0.768118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.016918
Printed all double excitations greater than 0.199283
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= 0.471588
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.366158 9.963670
2 0.471464 12.829190
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= 0.471464
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.366158 9.963664
2 0.471464 12.829182
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -194.184505671717261
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1313 %
Double Excitation Contribution (+/-): 0.2130 % / 0.6557 %
||T1||/||T2|| : 10.6822
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 | | 0.966973 |
| 1 6 | 2 1 | 54 | | -0.225241 |
+-----------------------------------------------------------------------------+
| 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | -0.037993 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | (+) 11557 | 0.023510 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | -0.031927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.199129
Printed all double excitations greater than 0.018641
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6539 %
Double Excitation Contribution (+/-): 0.3515 % / 0.9947 %
||T1||/||T2|| : 8.5607
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 | | 0.219616 |
| 1 6 | 2 1 | 54 | | 0.966441 |
+-----------------------------------------------------------------------------+
| 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | -0.040528 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.032919 |
| 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | -0.044402 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | (+) 11652 | 0.029511 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | (-) 11652 | -0.039154 |
| 8 7 1 5 | 3 4 2 2 | 6 48 | (+) 17939 | 0.035719 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.198649
Printed all double excitations greater than 0.023205
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.366158
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.366067 9.961194
Converged root to diff. 0.000091 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -194.289902291309801
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1365 %
Double Excitation Contribution (+/-): 0.2120 % / 0.6515 %
||T1||/||T2|| : 10.7151
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 | | 0.966983 |
| 1 6 | 2 1 | 54 | | -0.225313 |
+-----------------------------------------------------------------------------+
| 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | -0.037857 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | (+) 11557 | 0.023393 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | -0.031820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.199135
Printed all double excitations greater than 0.018584
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.940712
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3925310121 10.6813121844
2 0.4787094917 13.0263479024
3 0.7158031320 19.4779940433
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -194.263438440354349
@@ 7 2 -194.177259960792640
@@ 7 3 -193.940166320456058
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6646 %
Double Excitation Contribution : 3.3354 %
||T1||/||T2|| : 5.3834
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 | | 0.940668 |
| 1 7 | 2 1 | 57 | | -0.281344 |
+-----------------------------------------------------------------------------+
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.052388 |
| 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | 0.061898 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | 0.085894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.196636
Printed all double excitations greater than 0.036526
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0431 %
Double Excitation Contribution : 4.9569 %
||T1||/||T2|| : 4.3788
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 | | 0.270519 |
| 1 7 | 2 1 | 57 | | 0.934895 |
+-----------------------------------------------------------------------------+
| 1 5 5 7 | 7 5 1 1 | 63 59 | 5631 | -0.086579 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.092832 |
| 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | 0.076880 |
| 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | 0.102186 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.194980
Printed all double excitations greater than 0.044528
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1443 %
Double Excitation Contribution : 99.8557 %
||T1||/||T2|| : 0.0380
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 | | 0.032097 |
| 1 7 | 2 1 | 57 | | -0.015734 |
+-----------------------------------------------------------------------------+
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | 0.585285 |
| 8 5 1 6 | 3 8 2 1 | 6 59 | 18412 | 0.773770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.007597
Printed all double excitations greater than 0.199856
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.715803
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.392302 10.675092
2 0.478672 13.025319
3 0.731292 19.899459
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.731292
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.392316 10.675455
2 0.478676 13.025423
3 0.730315 19.872872
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.730315
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.392315 10.675422
2 0.478674 13.025390
3 0.730373 19.874451
Converged root to diff. -0.000058 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -193.925596800623936
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6754 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7281 %
Double Excitation Contribution : 3.2719 %
||T1||/||T2|| : 5.4372
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 | | 0.940549 |
| 1 7 | 2 1 | 57 | | -0.282856 |
+-----------------------------------------------------------------------------+
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.050319 |
| 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | 0.061218 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | 0.085231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.196701
Printed all double excitations greater than 0.036177
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2448 %
Double Excitation Contribution : 4.7552 %
||T1||/||T2|| : 4.4754
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 | | 0.272792 |
| 1 7 | 2 1 | 57 | | 0.935311 |
+-----------------------------------------------------------------------------+
| 1 5 5 7 | 7 5 1 1 | 63 59 | 5631 | -0.081447 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.088443 |
| 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | 0.076081 |
| 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | 0.101319 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.195187
Printed all double excitations greater than 0.043613
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8745 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1368 %
Double Excitation Contribution : 99.8632 %
||T1||/||T2|| : 0.0370
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 | | 0.033398 |
| 1 7 | 2 1 | 57 | | -0.009343 |
| 3 5 | 1 2 | 46 | | 0.007656 |
+-----------------------------------------------------------------------------+
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | 0.599459 |
| 8 5 1 6 | 3 8 2 1 | 6 59 | 18412 | 0.762979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.007398
Printed all double excitations greater than 0.199863
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= 0.478674
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.392109 10.669820
2 0.478612 13.023686
Converged root to diff. 0.000063 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -194.177357775431801
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7892 %
Double Excitation Contribution : 3.2108 %
||T1||/||T2|| : 5.4904
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 | | 0.940441 |
| 1 7 | 2 1 | 57 | | -0.284289 |
+-----------------------------------------------------------------------------+
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.048399 |
| 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | 0.060528 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | 0.084536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.196763
Printed all double excitations greater than 0.035837
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4263 %
Double Excitation Contribution : 4.5737 %
||T1||/||T2|| : 4.5677
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 | | 0.274885 |
| 1 7 | 2 1 | 57 | | 0.935666 |
+-----------------------------------------------------------------------------+
| 1 5 5 7 | 7 5 1 1 | 63 59 | 5631 | -0.076824 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.084388 |
| 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | 0.075242 |
| 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | 0.100422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.195373
Printed all double excitations greater than 0.042773
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.392109
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.392047 10.668150
Converged root to diff. 0.000061 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -194.263922138336454
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8071 %
Double Excitation Contribution : 3.1929 %
||T1||/||T2|| : 5.5063
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 | | 0.940492 |
| 1 7 | 2 1 | 57 | | -0.284435 |
+-----------------------------------------------------------------------------+
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.047855 |
| 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | 0.060318 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | 0.084325 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.196781
Printed all double excitations greater than 0.035737
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.917688
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3666457651 9.9769387840
2 0.4716933777 12.8354297298
3 0.6989024234 19.0181023689
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -194.289323687314379
@@ 7 2 -194.184276074749334
@@ 7 3 -193.957067029028792
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1030 %
Double Excitation Contribution (+/-): 0.2189 % / 0.6781 %
||T1||/||T2|| : 10.5111
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 | | 0.967124 |
| 1 7 | 2 1 | 57 | | -0.223980 |
+-----------------------------------------------------------------------------+
| 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.019146 |
| 5 7 2 6 | 8 5 1 1 | 29 34 | (+) 8801 | -0.024139 |
| 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | -0.032526 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | -0.038709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.199101
Printed all double excitations greater than 0.018942
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5222 %
Double Excitation Contribution (+/-): 0.3964 % / 1.0814 %
||T1||/||T2|| : 8.1651
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 | | 0.217316 |
| 1 7 | 2 1 | 57 | | 0.966281 |
+-----------------------------------------------------------------------------+
| 1 5 5 7 | 7 5 1 1 | 63 59 | (+) 5631 | -0.040757 |
| 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.045447 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.036351 |
| 6 7 1 6 | 4 6 1 1 | 4 35 | (+) 8844 | -0.030204 |
| 5 5 3 5 | 6 13 1 2 | 30 80 | (-) 14854 | -0.039947 |
| 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | -0.045214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.198517
Printed all double excitations greater than 0.024313
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8749 %
Double Excitation Contribution (+/-): 12.6192 % / 86.5059 %
||T1||/||T2|| : 0.0939
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 | | 0.071461 |
| 1 7 | 2 1 | 57 | | 0.058475 |
+-----------------------------------------------------------------------------+
| 1 5 5 7 | 7 5 1 1 | 63 59 | (+) 5631 | 0.350205 |
| 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | 0.290191 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.385536 |
| 8 5 1 6 | 3 8 2 1 | 6 59 | (-) 18412 | -0.769494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.018707
Printed all double excitations greater than 0.199123
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.698902
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.366382 9.969748
2 0.471583 12.832438
3 0.712906 19.399173
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.712906
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.366409 9.970492
2 0.471590 12.832630
3 0.712079 19.376665
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.712079
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.366407 9.970445
2 0.471588 12.832567
3 0.712128 19.378001
Converged root to diff. -0.000049 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -193.943840990899673
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1179 %
Double Excitation Contribution (+/-): 0.2159 % / 0.6662 %
||T1||/||T2|| : 10.6006
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 56 | | 0.967049 |
| 1 7 | 2 1 | 57 | | -0.224629 |
+-----------------------------------------------------------------------------+
| 5 7 2 6 | 8 5 1 1 | 29 34 | (+) 8801 | -0.023810 |
| 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | -0.032221 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | -0.038338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.199116
Printed all double excitations greater than 0.018784
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5926 %
Double Excitation Contribution (+/-): 0.3719 % / 1.0355 %
||T1||/||T2|| : 8.3697
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 | | 0.218530 |
| 1 7 | 2 1 | 57 | | 0.966370 |
+-----------------------------------------------------------------------------+
| 1 5 5 7 | 7 5 1 1 | 63 59 | (+) 5631 | -0.038047 |
| 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.042856 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.034577 |
| 6 7 1 6 | 4 6 1 1 | 4 35 | (+) 8844 | -0.029868 |
| 5 5 3 5 | 6 13 1 2 | 30 80 | (-) 14854 | -0.039552 |
| 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | -0.044807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.198588
Printed all double excitations greater than 0.023727
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7156 %
Double Excitation Contribution (+/-): 12.7583 % / 86.5262 %
||T1||/||T2|| : 0.0849
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 | | 0.065690 |
| 1 7 | 2 1 | 57 | | 0.051121 |
+-----------------------------------------------------------------------------+
| 1 5 5 7 | 7 5 1 1 | 63 59 | (+) 5631 | 0.351948 |
| 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | 0.278697 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.395790 |
| 8 5 1 6 | 3 8 2 1 | 6 59 | (-) 18412 | -0.768123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.016918
Printed all double excitations greater than 0.199283
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= 0.471588
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.366158 9.963670
2 0.471464 12.829190
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= 0.471464
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.366158 9.963664
2 0.471464 12.829182
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -194.184505671727010
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1313 %
Double Excitation Contribution (+/-): 0.2130 % / 0.6557 %
||T1||/||T2|| : 10.6822
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 | | 0.966973 |
| 1 7 | 2 1 | 57 | | -0.225241 |
+-----------------------------------------------------------------------------+
| 5 7 2 6 | 8 5 1 1 | 29 34 | (+) 8801 | -0.023510 |
| 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | -0.031927 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | -0.037993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.199129
Printed all double excitations greater than 0.018641
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6539 %
Double Excitation Contribution (+/-): 0.3515 % / 0.9947 %
||T1||/||T2|| : 8.5607
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 | | 0.219616 |
| 1 7 | 2 1 | 57 | | 0.966441 |
+-----------------------------------------------------------------------------+
| 1 5 5 7 | 7 5 1 1 | 63 59 | (+) 5631 | -0.035719 |
| 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.040528 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.032919 |
| 6 7 1 6 | 4 6 1 1 | 4 35 | (+) 8844 | -0.029511 |
| 5 5 3 5 | 6 13 1 2 | 30 80 | (-) 14854 | -0.039154 |
| 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | -0.044402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.198649
Printed all double excitations greater than 0.023205
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.366158
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.366067 9.961194
Converged root to diff. 0.000091 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -194.289902291309147
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1365 %
Double Excitation Contribution (+/-): 0.2120 % / 0.6515 %
||T1||/||T2|| : 10.7151
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 | | 0.966983 |
| 1 7 | 2 1 | 57 | | -0.225313 |
+-----------------------------------------------------------------------------+
| 5 7 2 6 | 8 5 1 1 | 29 34 | (+) 8801 | -0.023393 |
| 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | -0.031820 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | -0.037857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.199135
Printed all double excitations greater than 0.018584
*******************************************************************************
--------------------------
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= 1.012101
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3314918516 9.0203521375
2 0.3369786550 9.1696556514
3 0.7616704608 20.7261075501
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -194.324477600806546
@@ 8 2 -194.318990797460287
@@ 8 3 -193.894298991650317
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7812 %
Double Excitation Contribution : 3.2188 %
||T1||/||T2|| : 5.4834
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 | | 0.695101 |
| 3 6 | 1 1 | 30 | | 0.695101 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | 0.057557 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | 0.067339 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | 0.057557 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | 0.067339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.196755
Printed all double excitations greater than 0.035882
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1697 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0010 %
Double Excitation Contribution : 2.9990 %
||T1||/||T2|| : 5.6872
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 | | 0.695824 |
| 3 6 | 1 1 | 30 | | -0.695824 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | -0.053456 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.067798 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | 0.053456 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | 0.067798 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.196978
Printed all double excitations greater than 0.034635
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7261 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0419 %
Double Excitation Contribution : 99.9581 %
||T1||/||T2|| : 0.0205
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 | | -0.014324 |
| 3 6 | 1 1 | 30 | | 0.014324 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 3 2 1 1 | 55 53 | 7719 | 0.691671 |
| 3 5 5 6 | 7 5 2 1 | 52 56 | 12544 | -0.691671 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.004095
Printed all double excitations greater than 0.199958
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= 0.761670
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.331098 9.009642
2 0.336566 9.158422
3 0.780555 21.239994
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= 0.780555
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.331122 9.010296
2 0.336592 9.159134
3 0.779258 21.204695
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= 0.779258
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.331120 9.010239
2 0.336590 9.159074
3 0.779348 21.207130
Converged root to diff. -0.000089 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -193.876621752907738
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0102 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8272 %
Double Excitation Contribution : 3.1728 %
||T1||/||T2|| : 5.5243
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 | | 0.695267 |
| 3 6 | 1 1 | 30 | | 0.695267 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | 0.056902 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | 0.066654 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | 0.056902 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | 0.066654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.196802
Printed all double excitations greater than 0.035624
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0433 %
Double Excitation Contribution : 2.9567 %
||T1||/||T2|| : 5.7290
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 | | 0.695976 |
| 3 6 | 1 1 | 30 | | -0.695976 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | -0.052807 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.067097 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | 0.052807 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | 0.067097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.197021
Printed all double excitations greater than 0.034390
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.2071 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0368 %
Double Excitation Contribution : 99.9632 %
||T1||/||T2|| : 0.0192
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 | | -0.013409 |
| 3 6 | 1 1 | 30 | | 0.013409 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 3 2 1 1 | 55 53 | 7719 | 0.690487 |
| 3 5 5 6 | 7 5 2 1 | 52 56 | 12544 | -0.690487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.003838
Printed all double excitations greater than 0.199963
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= 0.336590
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.330605 8.996223
2 0.336048 9.144336
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= 0.336048
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.330604 8.996206
2 0.336048 9.144318
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 -194.319921936257941
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9962 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8969 %
Double Excitation Contribution : 3.1031 %
||T1||/||T2|| : 5.5880
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 | | 0.695517 |
| 3 6 | 1 1 | 30 | | 0.695517 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | 0.055921 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | 0.065629 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | 0.055921 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | 0.065629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.196872
Printed all double excitations greater than 0.035231
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1075 %
Double Excitation Contribution : 2.8925 %
||T1||/||T2|| : 5.7942
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 | | 0.696207 |
| 3 6 | 1 1 | 30 | | -0.696207 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | -0.051828 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.066040 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | 0.051828 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | 0.066040 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.197086
Printed all double excitations greater than 0.034015
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.330604
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.330598 8.996035
Converged root to diff. 0.000006 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -194.325371232812955
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9960 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8969 %
Double Excitation Contribution : 3.1031 %
||T1||/||T2|| : 5.5880
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 | | 0.695517 |
| 3 6 | 1 1 | 30 | | 0.695517 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | 0.055921 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | 0.065629 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | 0.055921 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | 0.065629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.196872
Printed all double excitations greater than 0.035231
*******************************************************************************
--------------------------
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= 0.972823
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3168095605 8.6208266733
2 0.3392838168 9.2323822940
3 0.7387374277 20.1020679745
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -194.339159891903762
@@ 8 2 -194.316685635688742
@@ 8 3 -193.917232024780873
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1706 %
Double Excitation Contribution (+/-): 0.1691 % / 0.6603 %
||T1||/||T2|| : 10.9345
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 | | 0.703314 |
| 3 6 | 1 1 | 30 | | 0.703314 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | -0.027690 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | -0.030461 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | -0.027690 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.030461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.199169
Printed all double excitations greater than 0.018215
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2324 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0778 %
Double Excitation Contribution (+/-): 0.1856 % / 0.7367 %
||T1||/||T2|| : 10.3650
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 | | -0.703252 |
| 3 6 | 1 1 | 30 | | 0.703252 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | -0.029616 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | -0.030399 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.029616 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.030399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9964
Printed all single excitations greater than 0.199076
Printed all double excitations greater than 0.019207
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.1021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1168 %
Double Excitation Contribution (+/-): 74.1075 % / 25.7757 %
||T1||/||T2|| : 0.0342
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 | | -0.023743 |
| 3 6 | 1 1 | 30 | | 0.023743 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 3 2 1 1 | 55 53 | (+) 7719 | 0.847853 |
| 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | -0.303394 |
| 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | 0.303394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9508
Printed all single excitations greater than 0.006836
Printed all double excitations greater than 0.199883
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.738737
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.316373 8.608944
2 0.338904 9.222049
3 0.754821 20.539733
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.754821
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.316403 8.609765
2 0.338944 9.223134
3 0.753807 20.512126
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.753807
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.316400 8.609694
2 0.338941 9.223065
3 0.753871 20.513876
Converged root to diff. -0.000064 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -193.902098343646287
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1816 %
Double Excitation Contribution (+/-): 0.1671 % / 0.6512 %
||T1||/||T2|| : 11.0089
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 | | 0.703354 |
| 3 6 | 1 1 | 30 | | 0.703354 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | -0.027376 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | -0.030155 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | -0.027376 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.030155 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9964
Printed all single excitations greater than 0.199180
Printed all double excitations greater than 0.018093
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0920 %
Double Excitation Contribution (+/-): 0.1829 % / 0.7251 %
||T1||/||T2|| : 10.4466
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 | | -0.703303 |
| 3 6 | 1 1 | 30 | | 0.703303 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | -0.029284 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | -0.030066 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.029284 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.030066 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9964
Printed all single excitations greater than 0.199090
Printed all double excitations greater than 0.019058
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5139 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1048 %
Double Excitation Contribution (+/-): 71.6844 % / 28.2108 %
||T1||/||T2|| : 0.0324
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 | | -0.022414 |
| 3 6 | 1 1 | 30 | | 0.022414 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 3 2 1 1 | 55 53 | (+) 7719 | 0.833400 |
| 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | -0.317081 |
| 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | 0.317081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9469
Printed all single excitations greater than 0.006474
Printed all double excitations greater than 0.199895
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= 0.338941
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.315816 8.593787
2 0.338415 9.208733
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= 0.338415
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.315815 8.593759
2 0.338414 9.208706
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -194.317555716373960
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5938 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1986 %
Double Excitation Contribution (+/-): 0.1640 % / 0.6374 %
||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 7 | 1 1 | 37 | | 0.703414 |
| 3 6 | 1 1 | 30 | | 0.703414 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | -0.026899 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | -0.029689 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | -0.026899 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.029689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9964
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 : 9.2087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1116 %
Double Excitation Contribution (+/-): 0.1793 % / 0.7091 %
||T1||/||T2|| : 10.5621
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 | | -0.703373 |
| 3 6 | 1 1 | 30 | | 0.703373 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | -0.028806 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | -0.029600 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.028806 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.029600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9964
Printed all single excitations greater than 0.199110
Printed all double excitations greater than 0.018851
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.315815
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.315771 8.592577
Converged root to diff. 0.000043 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -194.340198046849935
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5926 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1986 %
Double Excitation Contribution (+/-): 0.1640 % / 0.6374 %
||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 7 | 1 1 | 37 | | 0.703414 |
| 3 6 | 1 1 | 30 | | 0.703414 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | -0.026899 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | -0.029689 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | -0.026899 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.029689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9964
Printed all single excitations greater than 0.199197
Printed all double excitations greater than 0.017904
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -194.1266852920
Total MP2 energy: -194.6458653833
Total CC2 energy: -194.6474469881
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.7779341 | 21.16866 | 170736.791 | 98.56 |
| ^1Ag | 2 | 0.9390056 | 25.55164 | 206087.909 | 97.63 |
| ^1Ag | 3 | 1.3265550 | 36.09740 | 291145.173 | 90.55 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.7093907 | 19.30350 | 155693.268 | 99.59 |
| ^3Ag | 2 | 0.7441486 | 20.24931 | 163321.738 | 99.50 |
| ^3Ag | 3 | 1.2666684 | 34.46780 | 278001.567 | 98.77 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.3337914 | 9.08293 | 73258.751 | 96.93 |
| ^1B3u | 2 | 1.2475618 | 33.94788 | 273808.156 | 96.07 |
| ^1B3u | 3 | 1.3684992 | 37.23876 | 300350.863 | 95.89 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3153101 | 8.58002 | 69202.559 | 99.02 |
| ^3B3u | 2 | 1.2086857 | 32.89001 | 265275.846 | 99.00 |
| ^3B3u | 3 | 1.3531727 | 36.82170 | 296987.082 | 98.69 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.3337914 | 9.08293 | 73258.738 | 96.93 |
| ^1B2u | 2 | 1.2475618 | 33.94788 | 273808.168 | 96.07 |
| ^1B2u | 3 | 1.3684991 | 37.23875 | 300350.833 | 95.89 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3153099 | 8.58002 | 69202.527 | 99.02 |
| ^3B2u | 2 | 1.2086858 | 32.89001 | 265275.869 | 99.00 |
| ^3B2u | 3 | 1.3531726 | 36.82170 | 296987.050 | 98.69 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.7705087 | 20.96661 | 169107.103 | 98.33 |
| ^1B1g | 2 | 0.7779339 | 21.16866 | 170736.748 | 98.06 |
| ^1B1g | 3 | 1.3995565 | 38.08387 | 307167.152 | 0.03 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.7441486 | 20.24931 | 163321.738 | 99.50 |
| ^3B1g | 2 | 0.7703492 | 20.96227 | 169072.097 | 99.41 |
| ^3B1g | 3 | 1.3995538 | 38.08380 | 307166.552 | 0.13 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.3297711 | 8.97353 | 72376.389 | 97.81 |
| ^1B1u | 2 | 0.3648258 | 9.92741 | 80069.999 | 97.51 |
| ^1B1u | 3 | 1.3447303 | 36.59197 | 295134.184 | 94.95 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.2865307 | 7.79690 | 62886.221 | 99.41 |
| ^3B1u | 2 | 0.3136423 | 8.53464 | 68836.534 | 99.34 |
| ^3B1u | 3 | 1.2818949 | 34.88214 | 281343.412 | 98.87 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.3914689 | 10.65241 | 85917.501 | 97.78 |
| ^1B2g | 2 | 0.4782277 | 13.01324 | 104958.853 | 97.25 |
| ^1B2g | 3 | 1.2838396 | 34.93505 | 281770.221 | 98.72 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.3648887 | 9.92913 | 80083.823 | 99.32 |
| ^3B2g | 2 | 0.4699588 | 12.78823 | 103144.030 | 99.13 |
| ^3B2g | 3 | 1.2502701 | 34.02158 | 274402.576 | 99.57 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.3914689 | 10.65241 | 85917.486 | 97.78 |
| ^1B3g | 2 | 0.4782281 | 13.01325 | 104958.928 | 97.25 |
| ^1B3g | 3 | 1.2838395 | 34.93505 | 281770.209 | 98.72 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.3648888 | 9.92913 | 80083.833 | 99.32 |
| ^3B3g | 2 | 0.4699587 | 12.78823 | 103144.012 | 99.13 |
| ^3B3g | 3 | 1.2502699 | 34.02157 | 274402.521 | 99.57 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.3297711 | 8.97353 | 72376.382 | 97.81 |
| ^1Au | 2 | 0.3349030 | 9.11318 | 73502.719 | 97.91 |
| ^1Au | 3 | 1.5244299 | 41.48185 | 334573.695 | 0.02 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.3136423 | 8.53464 | 68836.534 | 99.34 |
| ^3Au | 2 | 0.3366769 | 9.16144 | 73892.033 | 99.28 |
| ^3Au | 3 | 1.5244047 | 41.48116 | 334568.157 | 0.10 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -193.8695129203
2 ^1Ag -193.7084413723
3 ^1Ag -193.3208919626
1 ^3Ag -193.9380562550
2 ^3Ag -193.9032983911
3 ^3Ag -193.3807786347
1 ^1B3u -194.3136555537
2 ^1B3u -193.3998852230
3 ^1B3u -193.2789477520
1 ^3B3u -194.3321369264
2 ^3B3u -193.4387612891
3 ^3B3u -193.2942742641
1 ^1B2u -194.3136556153
2 ^1B2u -193.3998851693
3 ^1B2u -193.2789478847
1 ^3B2u -194.3321370710
2 ^3B2u -193.4387611838
3 ^3B2u -193.2942744082
1 ^1B1g -193.8769383267
2 ^1B1g -193.8695131149
3 ^1B1g -193.2478904501
1 ^3B1g -193.9032983911
2 ^3B1g -193.8770978234
3 ^3B1g -193.2478931844
1 ^1B1u -194.3176758932
2 ^1B1u -194.2826212261
3 ^1B1u -193.3027166884
1 ^3B1u -194.3609162797
2 ^3B1u -194.3338046573
3 ^3B1u -193.3655520694
1 ^1B2g -194.2559780450
2 ^1B2g -194.1692192613
3 ^1B2g -193.3636073867
1 ^3B2g -194.2825582401
2 ^3B2g -194.1774882033
3 ^3B2g -193.3971768480
1 ^1B3g -194.2559781149
2 ^1B3g -194.1692189188
3 ^1B3g -193.3636074413
1 ^3B3g -194.2825581926
2 ^3B3g -194.1774882848
3 ^3B3g -193.3971770951
1 ^1Au -194.3176759247
2 ^1Au -194.3125439531
3 ^1Au -193.1230170530
1 ^3Au -194.3338046592
2 ^3Au -194.3107701114
3 ^3Au -193.1230422857
Total SCF energy: -194.1266852920
Total RSTAR energy: -194.6474469881
Total CCSD energy: -194.6464801479
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.7709263 | 20.97797 | 169198.765 | 96.79 |
| ^1Ag | 2 | 0.8735898 | 23.77159 | 191730.805 | 4.43 |
| ^1Ag | 3 | 0.9105437 | 24.77715 | 199841.231 | 2.68 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.7051455 | 19.18798 | 154761.539 | 99.47 |
| ^3Ag | 2 | 0.7396242 | 20.12620 | 162328.753 | 99.19 |
| ^3Ag | 3 | 0.8985073 | 24.44963 | 197199.560 | 0.28 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.3389622 | 9.22363 | 74393.612 | 96.84 |
| ^1B3u | 2 | 0.9456000 | 25.73109 | 207535.214 | 0.01 |
| ^1B3u | 3 | 1.0427405 | 28.37441 | 228855.085 | 1.70 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3199735 | 8.70692 | 70226.066 | 99.09 |
| ^3B3u | 2 | 0.8913211 | 24.25408 | 195622.365 | 0.01 |
| ^3B3u | 3 | 0.9408805 | 25.60266 | 206499.398 | 0.52 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.3389622 | 9.22363 | 74393.612 | 96.84 |
| ^1B2u | 2 | 0.9456000 | 25.73109 | 207535.215 | 0.01 |
| ^1B2u | 3 | 1.0427405 | 28.37441 | 228855.085 | 1.70 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3199735 | 8.70692 | 70226.066 | 99.09 |
| ^3B2u | 2 | 0.8913211 | 24.25408 | 195622.363 | 0.01 |
| ^3B2u | 3 | 0.9408805 | 25.60266 | 206499.401 | 0.52 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.7654086 | 20.82783 | 167987.770 | 96.62 |
| ^1B1g | 2 | 0.7709263 | 20.97797 | 169198.772 | 94.87 |
| ^1B1g | 3 | 0.9105435 | 24.77715 | 199841.204 | 1.49 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.7396239 | 20.12619 | 162328.675 | 99.19 |
| ^3B1g | 2 | 0.7638411 | 20.78517 | 167643.731 | 98.72 |
| ^3B1g | 3 | 0.8748527 | 23.80595 | 192007.977 | 4.52 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.3295254 | 8.96684 | 72322.458 | 97.44 |
| ^1B1u | 2 | 0.3650370 | 9.93316 | 80116.355 | 97.20 |
| ^1B1u | 3 | 1.0452673 | 28.44317 | 229409.653 | 0.31 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.2859931 | 7.78227 | 62768.230 | 99.41 |
| ^3B1u | 2 | 0.3138666 | 8.54074 | 68885.754 | 99.33 |
| ^3B1u | 3 | 0.9853834 | 26.81365 | 216266.667 | 0.00 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.3918062 | 10.66159 | 85991.517 | 97.46 |
| ^1B2g | 2 | 0.4792863 | 13.04204 | 105191.187 | 96.83 |
| ^1B2g | 3 | 0.9407125 | 25.59809 | 206462.517 | 0.15 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.3651051 | 9.93502 | 80131.315 | 99.30 |
| ^3B2g | 2 | 0.4712151 | 12.82242 | 103419.760 | 99.10 |
| ^3B2g | 3 | 0.9176882 | 24.97157 | 201409.275 | 0.14 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.3918062 | 10.66159 | 85991.522 | 97.46 |
| ^1B3g | 2 | 0.4792863 | 13.04204 | 105191.188 | 96.83 |
| ^1B3g | 3 | 0.9407122 | 25.59808 | 206462.452 | 0.15 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.3651051 | 9.93502 | 80131.316 | 99.30 |
| ^3B3g | 2 | 0.4712151 | 12.82242 | 103419.760 | 99.10 |
| ^3B3g | 3 | 0.9176882 | 24.97157 | 201409.275 | 0.14 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.3295254 | 8.96684 | 72322.455 | 97.44 |
| ^1Au | 2 | 0.3347392 | 9.10872 | 73466.758 | 97.61 |
| ^1Au | 3 | 1.0121005 | 27.54066 | 222130.382 | 0.01 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.3138665 | 8.54074 | 68885.726 | 99.33 |
| ^3Au | 2 | 0.3369623 | 9.16921 | 73954.683 | 99.27 |
| ^3Au | 3 | 0.9728235 | 26.47187 | 213510.070 | 0.03 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -193.8755538408
2 ^1Ag -193.7728903152
3 ^1Ag -193.7359364954
1 ^3Ag -193.9413346843
2 ^3Ag -193.9068559216
3 ^3Ag -193.7479728340
1 ^1B3u -194.3075179058
2 ^1B3u -193.7008801255
3 ^1B3u -193.6037396484
1 ^3B3u -194.3265066457
2 ^3B3u -193.7551590611
3 ^3B3u -193.7055996519
1 ^1B2u -194.3075179060
2 ^1B2u -193.7008801244
3 ^1B2u -193.6037396485
1 ^3B2u -194.3265066451
2 ^3B2u -193.7551590704
3 ^3B2u -193.7055996397
1 ^1B1g -193.8810715410
2 ^1B1g -193.8755538094
3 ^1B1g -193.7359366145
1 ^3B1g -193.9068562757
2 ^3B1g -193.8826390973
3 ^3B1g -193.7716274236
1 ^1B1u -194.3169547801
2 ^1B1u -194.2814431732
3 ^1B1u -193.6012128494
1 ^3B1u -194.3604870442
2 ^3B1u -194.3326135544
3 ^3B1u -193.6610966993
1 ^1B2g -194.2546739637
2 ^1B2g -194.1671938306
3 ^1B2g -193.7057676950
1 ^3B2g -194.2813750073
2 ^3B2g -194.1752650448
3 ^3B2g -193.7287919578
1 ^1B3g -194.2546739414
2 ^1B3g -194.1671938268
3 ^1B3g -193.7057679926
1 ^3B3g -194.2813750056
2 ^3B3g -194.1752650444
3 ^3B3g -193.7287919591
1 ^1Au -194.3169547931
2 ^1Au -194.3117409660
3 ^1Au -193.6343796475
1 ^3Au -194.3326136845
2 ^3Au -194.3095178157
3 ^3Au -193.6736566805
Total SCF energy: -194.1266852920
Total RSTAR energy: -194.6464801479
Total CC3 energy: -194.6559694524
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.6973535 | 18.97595 | 153051.394 | 0.13 |
| ^1Ag | 2 | 0.7224726 | 19.65948 | 158564.416 | 20.43 |
| ^1Ag | 3 | 0.7749039 | 21.08621 | 170071.746 | 84.70 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.6973761 | 18.97657 | 153056.359 | 87.72 |
| ^3Ag | 2 | 0.7124280 | 19.38615 | 156359.868 | 21.95 |
| ^3Ag | 3 | 0.7266265 | 19.77251 | 159476.089 | 68.29 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.3400262 | 9.25258 | 74627.123 | 95.88 |
| ^1B3u | 2 | 0.7464362 | 20.31156 | 163823.798 | 0.02 |
| ^1B3u | 3 | 0.8514961 | 23.17039 | 186881.790 | 0.52 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3218777 | 8.75874 | 70643.982 | 98.81 |
| ^3B3u | 2 | 0.7099113 | 19.31767 | 155807.522 | 0.02 |
| ^3B3u | 3 | 0.7515001 | 20.44936 | 164935.211 | 0.29 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.3400262 | 9.25258 | 74627.123 | 95.88 |
| ^1B2u | 2 | 0.7464362 | 20.31156 | 163823.798 | 0.02 |
| ^1B2u | 3 | 0.8514961 | 23.17039 | 186881.790 | 0.52 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3218777 | 8.75874 | 70643.982 | 98.81 |
| ^3B2u | 2 | 0.7099113 | 19.31767 | 155807.522 | 0.02 |
| ^3B2u | 3 | 0.7515001 | 20.44936 | 164935.212 | 0.29 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.7224634 | 19.65923 | 158562.377 | 12.21 |
| ^1B1g | 2 | 0.7517503 | 20.45617 | 164990.120 | 65.20 |
| ^1B1g | 3 | 0.7748892 | 21.08581 | 170068.521 | 75.42 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.6871069 | 18.69713 | 150802.535 | 11.31 |
| ^3B1g | 2 | 0.7124286 | 19.38617 | 156360.006 | 21.95 |
| ^3B1g | 3 | 0.7293405 | 19.84636 | 160071.738 | 82.49 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.3306014 | 8.99612 | 72558.618 | 96.90 |
| ^1B1u | 2 | 0.3655616 | 9.94744 | 80231.504 | 96.54 |
| ^1B1u | 3 | 0.8052509 | 21.91199 | 176732.142 | 0.02 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.2884456 | 7.84901 | 63306.501 | 99.29 |
| ^3B1u | 2 | 0.3157882 | 8.59303 | 69307.495 | 99.20 |
| ^3B1u | 3 | 0.7780366 | 21.17145 | 170759.297 | 0.01 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.3920473 | 10.66815 | 86044.439 | 96.81 |
| ^1B2g | 2 | 0.4786117 | 13.02369 | 105043.120 | 95.43 |
| ^1B2g | 3 | 0.7303727 | 19.87445 | 160298.267 | 0.14 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.3660672 | 9.96119 | 80342.455 | 99.14 |
| ^3B2g | 2 | 0.4714638 | 12.82918 | 103474.339 | 98.65 |
| ^3B2g | 3 | 0.7121285 | 19.37800 | 156294.130 | 0.72 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.3920473 | 10.66815 | 86044.439 | 96.81 |
| ^1B3g | 2 | 0.4786117 | 13.02369 | 105043.120 | 95.43 |
| ^1B3g | 3 | 0.7303727 | 19.87445 | 160298.267 | 0.14 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.3660672 | 9.96119 | 80342.455 | 99.14 |
| ^3B3g | 2 | 0.4714638 | 12.82918 | 103474.339 | 98.65 |
| ^3B3g | 3 | 0.7121285 | 19.37800 | 156294.130 | 0.72 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.3305982 | 8.99604 | 72557.922 | 96.90 |
| ^1Au | 2 | 0.3360475 | 9.14432 | 73753.904 | 97.11 |
| ^1Au | 3 | 0.7793477 | 21.20713 | 171047.047 | 0.04 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.3157714 | 8.59258 | 69303.812 | 99.20 |
| ^3Au | 2 | 0.3384137 | 9.20871 | 74273.229 | 99.11 |
| ^3Au | 3 | 0.7538711 | 20.51388 | 165455.582 | 0.10 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -193.9586159847
2 ^1Ag -193.9334968081
3 ^1Ag -193.8810655524
1 ^3Ag -193.9585933606
2 ^3Ag -193.9435414673
3 ^3Ag -193.9293429188
1 ^1B3u -194.3159432596
2 ^1B3u -193.9095332973
3 ^1B3u -193.8044733588
1 ^3B3u -194.3340917824
2 ^3B3u -193.9460581404
3 ^3B3u -193.9044693289
1 ^1B2u -194.3159432596
2 ^1B2u -193.9095332973
3 ^1B2u -193.8044733585
1 ^3B2u -194.3340917824
2 ^3B2u -193.9460581406
3 ^3B2u -193.9044693232
1 ^1B1g -193.9335060959
2 ^1B1g -193.9042191432
3 ^1B1g -193.8810802462
1 ^3B1g -193.9688625394
2 ^3B1g -193.9435408366
3 ^3B1g -193.9266289431
1 ^1B1u -194.3253680618
2 ^1B1u -194.2904078168
3 ^1B1u -193.8507185578
1 ^3B1u -194.3675238082
2 ^3B1u -194.3401812681
3 ^3B1u -193.8779328421
1 ^1B2g -194.2639221383
2 ^1B2g -194.1773577754
3 ^1B2g -193.9255968007
1 ^3B2g -194.2899022913
2 ^3B2g -194.1845056717
3 ^3B2g -193.9438409909
1 ^1B3g -194.2639221383
2 ^1B3g -194.1773577754
3 ^1B3g -193.9255968006
1 ^3B3g -194.2899022913
2 ^3B3g -194.1845056717
3 ^3B3g -193.9438409909
1 ^1Au -194.3253712328
2 ^1Au -194.3199219363
3 ^1Au -193.8766217529
1 ^3Au -194.3401980468
2 ^3Au -194.3175557164
3 ^3Au -193.9020983436
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 30695.586 6058.378
Date and time (Linux) : Wed Oct 9 11:46:26 2019
Host name : nazare078.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 8 hours 31 minutes 36 seconds
Total wall time used in DALTON: 1 hour 40 minutes 59 seconds
Date and time (Linux) : Wed Oct 9 11:46:26 2019
Host name : nazare078.cluster
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