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BSE-PES/Data/diatomics/F2/TZ/f2_f2-10.out
Pierre-Francois Loos 6ff9ad3d11 revision
2020-03-20 00:05:50 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 10:04:58 2019
Host name : nazare086.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 1.000
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: N2/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 2
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: D(oo,h)
Symmetry Independent Centres
----------------------------
9 : 0.00000000 0.00000000 0.50000000 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 0.5000000000
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.5000000000
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: 0.529177 0.000000
Max interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr)
between atoms 2 and 1, "F _2" and "F _1".
Min YX interatomic separation is 0.5292 Angstrom ( 1.0000 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 0.529177
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 2.660047 0.000000 1.000000 0.000000
IC 2.660047 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 189988.73 MHz ( 6.337342 cm-1)
@ Nuclear repulsion energy : 81.000000000000 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 0.39 seconds
Total CPU time used in HERMIT: 0.41 seconds
Total wall time used in HERMIT: 0.12 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
*** Output from Huckel module :
Using EWMO model: F
Using EHT model: T
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
Huckel EHT eigenvalues for symmetry : 1
-26.837574 -2.327337 -0.439606
Huckel EHT eigenvalues for symmetry : 2
-1.061929
Huckel EHT eigenvalues for symmetry : 3
-1.061929
Huckel EHT eigenvalues for symmetry : 5
-26.486890 -1.188662 -0.090331
Huckel EHT eigenvalues for symmetry : 6
-0.398071
Huckel EHT eigenvalues for symmetry : 7
-0.398071
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 10:04:59 2019
Host name : nazare086.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 -189.475015778 9.76D+00 -1.89D+02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.885947
@ MULPOP F _1 -0.00; F _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -191.869149136 2.84D+00 -2.39D+00 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.869038
@ MULPOP F _1 0.00; F _2 0.00;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -192.126343992 1.28D+00 -2.57D-01 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.901042
@ MULPOP F _1 -0.00; F _2 -0.00;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -192.168341329 1.45D-01 -4.20D-02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.891078
@ MULPOP F _1 -0.00; F _2 -0.00;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -192.170054940 3.53D-02 -1.71D-03 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.891460
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 6 -192.170124871 3.12D-03 -6.99D-05 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.891263
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -192.170125383 6.52D-04 -5.12D-07 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.891280
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 8 -192.170125394 3.44D-05 -1.11D-08 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.891275
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -192.170125394 2.46D-06 -3.54D-11 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.891275
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 10 -192.170125394 2.42D-07 5.68D-14 3 1 1 0 2 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -192.170125394097 2.42D-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 -26.90890114 -3.30840264 -1.38162794 0.65334205 0.74476594
1.66594610 2.35363287 3.23748953 5.62280124 6.67946678
7.13163377 8.61387730 9.86159203 14.12855207 19.09725822
22.74252987
2 B3u -1.95746123 0.56366722 2.58924489 3.22965604 6.33309554
7.60757360 8.32560163 10.85966246
3 B2u -1.95746123 0.56366722 2.58924489 3.22965604 6.33309554
7.60757360 8.32560163 10.85966246
4 B1g 1.66594610 6.67946678 8.61387730
5 B1u -26.72795590 -1.24904482 0.53540498 1.54076851 2.52752751
2.76623368 3.89900668 5.77712695 8.08526408 8.78021522
9.86235322 10.81999116 11.55829860 20.07425863 22.42991874
102.10450188
6 B2g -0.08376072 1.07753767 3.31508489 5.19708870 8.19798052
8.49966929 10.10648778 16.17608828
7 B3g -0.08376072 1.07753767 3.31508489 5.19708870 8.19798052
8.49966929 10.10648778 16.17608828
8 Au 2.76623368 8.08526408 11.55829860
E(LUMO) : 0.53540498 au (symmetry 5)
- E(HOMO) : -0.08376072 au (symmetry 7)
------------------------------------------
gap : 0.61916570 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.172 0.035
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -192.170125394097
@ Nuclear repulsion: 81.000000000000
@ Electronic energy: -273.170125394097
@ Final gradient norm: 0.000000242471
Date and time (Linux) : Wed Oct 9 10:04:59 2019
Host name : nazare086.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 0.7025 -0.0724 0.0247 -0.0843 0.0041 0.0000 -0.0671
2 F :s 0.0114 0.6915 0.2745 -0.0478 -0.1425 0.0000 -0.5909
3 F :s 0.0038 -0.0578 0.0243 0.3430 -0.4279 -0.0000 1.1429
4 F :s -0.0068 -0.1999 0.1130 -1.6220 0.6206 -0.0000 -0.7113
5 F :pz -0.0276 -0.7190 0.8427 0.2527 0.1254 -0.0000 0.4256
6 F :pz 0.0210 0.3432 -0.2499 0.1595 0.0471 0.0000 -0.5275
7 F :pz 0.0103 0.2322 -0.2127 -0.6263 -1.8447 0.0000 1.4039
8 F :dxx -0.0016 -0.0106 0.0132 0.0479 -0.0249 -0.0112 0.0960
9 F :dyy -0.0016 -0.0106 0.0132 0.0479 -0.0249 0.0112 0.0960
10 F :dzz 0.0019 0.0256 -0.0203 0.0420 -0.0275 -0.0000 -0.0135
11 F :dxx 0.0009 -0.0202 0.0127 0.2624 -0.2202 -0.2687 0.6290
12 F :dyy 0.0009 -0.0202 0.0127 0.2624 -0.2202 0.2687 0.6290
13 F :dzz -0.0028 -0.0389 0.0148 0.4046 -0.0763 -0.0000 -0.3854
14 F :fxxz 0.0003 -0.0085 0.0031 -0.0191 -0.0080 0.0047 0.0162
15 F :fyyz 0.0003 -0.0085 0.0031 -0.0191 -0.0080 -0.0047 0.0162
16 F :fzzz -0.0005 -0.0143 0.0092 -0.0303 -0.0359 -0.0000 0.1409
Orbital 8 9 10 11 12 13
1 F :s -0.5773 -0.1939 0.0000 0.4116 0.0000 1.2274
2 F :s -2.5662 -0.9992 0.0000 1.4944 0.0000 3.6665
3 F :s 0.3663 -1.7251 -0.0000 -1.6485 -0.0000 -2.5513
4 F :s -0.4893 0.9836 -0.0000 -0.4796 -0.0000 -0.2339
5 F :pz -1.0763 1.6451 -0.0000 -0.1914 -0.0000 0.7849
6 F :pz 1.5278 -3.9891 0.0000 1.8253 0.0000 -5.2829
7 F :pz -0.0375 -1.3060 0.0000 -0.5953 0.0000 -0.2865
8 F :dxx 0.0861 -0.0657 0.2042 0.0167 0.3428 -0.2638
9 F :dyy 0.0861 -0.0657 -0.2042 0.0167 -0.3428 -0.2638
10 F :dzz 0.1565 -0.1430 -0.0000 -0.0702 -0.0000 -0.5420
11 F :dxx 0.5367 -0.5857 -0.1515 -0.2355 -0.1090 -0.8309
12 F :dyy 0.5367 -0.5857 0.1515 -0.2355 0.1090 -0.8309
13 F :dzz 0.8935 1.3630 -0.0000 0.2490 -0.0000 0.3738
14 F :fxxz -0.1115 0.0789 -0.2196 -0.0887 0.2432 0.6542
15 F :fyyz -0.1115 0.0789 0.2196 -0.0887 -0.2432 0.6542
16 F :fzzz -0.1888 0.0392 -0.0000 -0.5675 0.0000 0.4343
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.8499 -0.1748 -0.4351 -1.9071 -0.0000 0.2934 -0.3128
2 F :px -0.1629 -0.5276 1.3885 3.0875 0.0000 -1.6269 -2.4284
3 F :px -0.2381 0.7534 -0.1930 0.1821 -0.0000 0.1263 0.4011
4 F :dxz -0.0483 0.0324 0.0189 0.0540 -0.0000 0.6893 -0.2485
5 F :dxz -0.0260 0.0074 0.8381 -0.3521 0.0000 -0.5802 0.3140
6 F :fxxx 0.0007 0.0433 -0.0624 -0.2310 -0.1227 0.1763 0.4902
7 F :fxyy 0.0007 0.0433 -0.0624 -0.2310 0.3681 0.1763 0.4902
8 F :fxzz 0.0106 0.0446 -0.1207 -0.2892 -0.0000 0.3313 0.3693
Orbital 8
1 F :px -2.1010
2 F :px 1.6853
3 F :px 0.6513
4 F :dxz 0.0975
5 F :dxz -0.6630
6 F :fxxx -0.2921
7 F :fxyy -0.2921
8 F :fxzz 0.6690
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.8499 -0.1748 -0.4351 -1.9071 -0.0000 0.2934 -0.3128
2 F :py -0.1629 -0.5276 1.3885 3.0875 0.0000 -1.6269 -2.4284
3 F :py -0.2381 0.7534 -0.1930 0.1821 0.0000 0.1263 0.4011
4 F :dyz -0.0483 0.0324 0.0189 0.0540 -0.0000 0.6893 -0.2485
5 F :dyz -0.0260 0.0074 0.8381 -0.3521 0.0000 -0.5802 0.3140
6 F :fxxy 0.0007 0.0433 -0.0624 -0.2310 0.3681 0.1763 0.4902
7 F :fyyy 0.0007 0.0433 -0.0624 -0.2310 -0.1227 0.1763 0.4902
8 F :fyzz 0.0106 0.0446 -0.1207 -0.2892 -0.0000 0.3313 0.3693
Orbital 8
1 F :py -2.1010
2 F :py 1.6853
3 F :py 0.6513
4 F :dyz 0.0975
5 F :dyz -0.6630
6 F :fxxy -0.2921
7 F :fyyy -0.2921
8 F :fyzz 0.6690
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3
1 F :dxy 0.0224 -0.4084 0.6857
2 F :dxy 0.5373 0.3031 -0.2181
3 F :fxyz -0.0094 0.4393 0.4863
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7055 0.0039 0.0453 0.0845 -0.0472 -0.0000 -0.2447
2 F :s -0.0103 0.6202 0.3831 0.0170 0.0973 -0.0000 -1.3941
3 F :s 0.0138 -0.0188 -0.2687 -0.7620 0.2862 -0.0000 1.8598
4 F :s -0.0051 0.3817 16.3071 30.1594 -7.8048 0.0000 -25.8690
5 F :pz -0.0307 0.4325 0.1134 -0.2112 0.1056 0.0000 -0.7609
6 F :pz 0.0209 -0.0407 -0.1805 -1.5593 -1.1761 0.0000 1.2452
7 F :pz 0.0113 -0.1419 -4.6562 -6.5280 1.8941 -0.0000 5.3296
8 F :dxx -0.0002 0.0035 -0.0187 -0.0770 0.0233 -0.0084 0.1687
9 F :dyy -0.0002 0.0035 -0.0187 -0.0770 0.0233 0.0084 0.1687
10 F :dzz 0.0034 -0.0065 -0.0400 -0.0467 0.0783 0.0000 0.1355
11 F :dxx 0.0010 0.0049 -0.2991 -0.7824 0.5790 -0.6598 1.8063
12 F :dyy 0.0010 0.0049 -0.2991 -0.7824 0.5790 0.6598 1.8063
13 F :dzz 0.0013 -0.0181 -0.1709 -0.5999 -0.2081 -0.0000 1.5286
14 F :fxxz -0.0005 -0.0003 -0.0175 0.0405 0.1187 0.0668 -0.0434
15 F :fyyz -0.0005 -0.0003 -0.0175 0.0405 0.1187 -0.0668 -0.0434
16 F :fzzz -0.0012 0.0018 -0.0174 0.0342 0.1161 -0.0000 -0.0531
Orbital 8 9 10 11 12
1 F :s -0.2380 0.0000 0.3164 0.0406 0.3500
2 F :s -1.3632 0.0000 0.5276 -0.2098 0.5570
3 F :s 1.5527 0.0000 -4.5017 0.7222 -5.4651
4 F :s -8.8153 -0.0000 14.8112 6.2882 11.5029
5 F :pz 2.0540 0.0000 -0.7800 -0.1754 0.1999
6 F :pz -4.3202 -0.0000 2.7202 -1.0609 9.7613
7 F :pz 1.2534 0.0000 -2.3655 -1.2049 -2.2826
8 F :dxx -0.0409 -0.1915 -0.3799 -0.0640 -0.2227
9 F :dyy -0.0409 0.1915 -0.3799 -0.0640 -0.2227
10 F :dzz 0.5693 0.0000 -0.3542 -0.0184 -1.0948
11 F :dxx 1.2406 0.5745 -1.7154 -0.5105 -2.2509
12 F :dyy 1.2406 -0.5745 -1.7154 -0.5105 -2.2509
13 F :dzz 0.8108 0.0000 -2.2943 0.1364 -2.6621
14 F :fxxz 0.4369 -0.4717 -0.0222 0.7120 -1.2242
15 F :fyyz 0.4369 0.4717 -0.0222 0.7120 -1.2242
16 F :fzzz 0.3189 0.0000 0.2159 -0.1448 -0.8278
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.7073 -0.4353 -0.9008 -2.6969 -0.0000 0.9672 -0.8030
2 F :px 0.1687 -0.2042 -4.3794 11.0511 0.0000 1.4519 11.1359
3 F :px 0.7822 2.5168 -1.2588 0.7158 0.0000 0.6179 -0.2155
4 F :dxz 0.0172 -0.0192 0.1257 -0.3438 -0.0000 0.0713 -0.4516
5 F :dxz -0.0342 -0.4598 3.4251 -3.6419 -0.0000 -2.0779 -3.0122
6 F :fxxx 0.0017 0.0356 0.0181 -0.3695 -0.1838 0.0979 -0.8685
7 F :fxyy 0.0017 0.0356 0.0181 -0.3695 0.5515 0.0979 -0.8685
8 F :fxzz 0.0007 0.0728 -0.1881 -0.0257 0.0000 0.8046 -0.2206
Orbital 8
1 F :px 3.2289
2 F :px -1.8275
3 F :px -0.3743
4 F :dxz -1.8335
5 F :dxz -1.1895
6 F :fxxx 0.3017
7 F :fxyy 0.3017
8 F :fxzz 1.0880
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.7073 -0.4353 -0.9008 -2.6969 -0.0000 0.9672 -0.8030
2 F :py 0.1687 -0.2042 -4.3794 11.0511 0.0000 1.4519 11.1359
3 F :py 0.7822 2.5168 -1.2588 0.7158 0.0000 0.6179 -0.2155
4 F :dyz 0.0172 -0.0192 0.1257 -0.3438 0.0000 0.0713 -0.4516
5 F :dyz -0.0342 -0.4598 3.4251 -3.6419 -0.0000 -2.0779 -3.0122
6 F :fxxy 0.0017 0.0356 0.0181 -0.3695 0.5515 0.0979 -0.8685
7 F :fyyy 0.0017 0.0356 0.0181 -0.3695 -0.1838 0.0979 -0.8685
8 F :fyzz 0.0007 0.0728 -0.1881 -0.0257 0.0000 0.8046 -0.2206
Orbital 8
1 F :py 3.2289
2 F :py -1.8275
3 F :py -0.3743
4 F :dyz -1.8335
5 F :dyz -1.1895
6 F :fxxy 0.3017
7 F :fyyy 0.3017
8 F :fyzz 1.0880
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3
1 F :dxy 0.0168 -0.3829 0.9921
2 F :dxy 1.3195 1.1490 0.5314
3 F :fxyz -0.1336 -0.9434 -1.2546
Total CPU time used in SIRIUS : 0.21 seconds
Total wall time used in SIRIUS : 0.04 seconds
Date and time (Linux) : Wed Oct 9 10:04:59 2019
Host name : nazare086.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 : -192.6907643800700214
Iter. 1: Coupled cluster CC2 energy : -192.6907530168359699
Iter. 2: Coupled cluster CC2 energy : -192.6921818000227518
Iter. 3: Coupled cluster CC2 energy : -192.6922991552308986
Iter. 4: Coupled cluster CC2 energy : -192.6922778106718397
Iter. 5: Coupled cluster CC2 energy : -192.6922796691801523
Iter. 6: Coupled cluster CC2 energy : -192.6922802428045998
Iter. 7: Coupled cluster CC2 energy : -192.6922802814027307
Iter. 8: Coupled cluster CC2 energy : -192.6922802728434760
CC2 energy converged to within 0.10D-07 is -192.692280272843
Final 2-norm of the CC vector function: 6.10079548D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -192.1701253941
Total MP2 energy: -192.6907643801
Total CC2 energy: -192.6922802728
+--------------------------------------------+
! 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 0.7472940859 20.3349064900
2 0.9241730358 25.1480275550
3 1.2355905945 33.6221303933
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -191.944986186916140
@@ 1 2 -191.768107236993586
@@ 1 3 -191.456689678337398
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.3349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5689 %
Double Excitation Contribution : 1.4311 %
||T1||/||T2|| : 8.2993
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 | | -0.701431 |
| 7 7 | 1 1 | 89 | | 0.701431 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | 0.033462 |
| 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.033462 |
| 2 2 6 6 | 1 1 1 1 | 83 83 | 13684 | 0.034472 |
| 3 3 7 7 | 1 1 1 1 | 90 90 | 14293 | -0.034472 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.198564
Printed all double excitations greater than 0.023925
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.1480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1464 %
Double Excitation Contribution : 2.8536 %
||T1||/||T2|| : 5.8347
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 | | 0.678140 |
| 7 7 | 1 1 | 89 | | 0.678141 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | -0.038149 |
| 7 6 7 6 | 1 1 1 1 | 89 82 | 3998 | -0.062160 |
| 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.038146 |
| 2 2 6 6 | 1 1 1 1 | 83 83 | 13684 | -0.049621 |
| 3 2 7 6 | 1 1 1 1 | 90 83 | 14286 | -0.066981 |
| 3 3 7 7 | 1 1 1 1 | 90 90 | 14293 | -0.049621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.197126
Printed all double excitations greater than 0.033785
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.6221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.6087 %
Double Excitation Contribution : 94.3913 %
||T1||/||T2|| : 0.2438
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 | | 0.234132 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.685966 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.685968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9980
Printed all single excitations greater than 0.047366
Printed all double excitations greater than 0.194310
--------------------------
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 0.6765980993 18.4111708366
2 0.7118429346 19.3702315894
3 1.2733180862 34.6487476653
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -192.015682173514563
@@ 1 2 -191.980437338286237
@@ 1 3 -191.418962186634815
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.4112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6409 %
Double Excitation Contribution (+/-): 0.1868 % / 0.1723 %
||T1||/||T2|| : 16.6573
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 | | 0.700881 |
| 7 7 | 1 1 | 89 | | 0.700881 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | -0.022698 |
| 3 2 7 6 | 1 1 1 1 | 90 83 | (+) 14286 | -0.015389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.199641
Printed all double excitations greater than 0.011985
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5506 %
Double Excitation Contribution (+/-): 0.1189 % / 0.3305 %
||T1||/||T2|| : 14.8833
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 | | 0.704412 |
| 7 7 | 1 1 | 89 | | -0.704412 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | -0.026507 |
| 3 2 7 6 | 1 1 1 1 | 90 83 | (-) 14286 | -0.021792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9968
Printed all single excitations greater than 0.199550
Printed all double excitations greater than 0.013408
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.6487 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4600 %
Double Excitation Contribution (+/-): 0.5283 % / 1.0117 %
||T1||/||T2|| : 7.9960
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 | | 0.290050 |
| 5 5 | 1 2 | 68 | | 0.935768 |
+-----------------------------------------------------------------------------+
| 6 5 6 5 | 1 1 1 2 | 82 68 | (+) 3389 | -0.029666 |
| 6 5 6 5 | 1 1 1 2 | 82 68 | (-) 3389 | -0.045826 |
| 7 5 7 5 | 1 1 1 2 | 89 68 | (+) 3984 | -0.029666 |
| 7 5 7 5 | 1 1 1 2 | 89 68 | (-) 3984 | -0.045826 |
| 3 2 7 6 | 1 1 1 1 | 90 83 | (+) 14286 | -0.038521 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.198454
Printed all double excitations greater than 0.024819
*******************************************************************************
--------------------------
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 0.2650248012 7.2116916906
2 1.2147669772 33.0554909423
3 1.3835924634 37.6494661110
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -192.427255471644514
@@ 2 2 -191.477513295638914
@@ 2 3 -191.308687809463748
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9465 %
Double Excitation Contribution : 3.0535 %
||T1||/||T2|| : 5.6347
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 | | 0.983196 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | 0.037106 |
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.097139 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.081249 |
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.034962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.196923
Printed all double excitations greater than 0.034948
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.0555 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5210 %
Double Excitation Contribution : 8.4790 %
||T1||/||T2|| : 3.2854
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 | | -0.954226 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 7 7 1 2 | 58 74 | 5022 | 0.077144 |
| 5 5 6 5 | 14 7 1 2 | 65 74 | 5029 | 0.059519 |
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.190068 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | -0.118953 |
| 8 3 1 5 | 1 3 3 2 | 7 48 | 17940 | -0.072987 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.191333
Printed all double excitations greater than 0.058237
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.6495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2652 %
Double Excitation Contribution : 97.7348 %
||T1||/||T2|| : 0.1522
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 | | 0.149113 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | 0.369187 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | -0.294239 |
| 7 1 2 7 | 1 4 1 1 | 10 59 | 18416 | 0.848091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.030101
Printed all double excitations greater than 0.197722
*******************************************************************************
--------------------------
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 0.2453099710 6.6752238724
2 1.1801610914 32.1138168876
3 1.3816909931 37.5977244729
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -192.446970301805578
@@ 2 2 -191.512119181448952
@@ 2 3 -191.310589279737002
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0614 %
Double Excitation Contribution (+/-): 0.2924 % / 0.6462 %
||T1||/||T2|| : 10.2733
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 | | 0.992056 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | 0.041352 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | -0.034583 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.040216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.199059
Printed all double excitations greater than 0.019376
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.1138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6069 %
Double Excitation Contribution (+/-): 0.3577 % / 1.0354 %
||T1||/||T2|| : 8.4134
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 | | 0.981568 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | 0.030725 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | -0.029251 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.027382 |
| 5 5 6 5 | 7 7 1 2 | 58 74 | (-) 5022 | 0.029804 |
| 5 5 6 5 | 14 7 1 2 | 65 74 | (-) 5029 | 0.029839 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | -0.048909 |
| 8 3 1 5 | 1 3 3 2 | 7 48 | (-) 17940 | -0.030271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.198602
Printed all double excitations greater than 0.023606
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.5977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 41.5246 %
Double Excitation Contribution (+/-): 0.1870 % / 58.2885 %
||T1||/||T2|| : 0.8427
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 | | -0.638018 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | -0.531933 |
| 7 1 2 7 | 1 4 1 1 | 10 59 | (-) 18416 | 0.536755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.128879
Printed all double excitations greater than 0.152938
*******************************************************************************
--------------------------
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 0.2650249669 7.2116962004
2 1.2147670123 33.0554918982
3 1.3835924071 37.6494645806
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -192.427255305910421
@@ 3 2 -191.477513260508772
@@ 3 3 -191.308687865705565
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9465 %
Double Excitation Contribution : 3.0535 %
||T1||/||T2|| : 5.6347
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 | | 0.983196 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | 0.037106 |
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.081248 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.097139 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.034962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.196923
Printed all double excitations greater than 0.034948
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.0555 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5210 %
Double Excitation Contribution : 8.4790 %
||T1||/||T2|| : 3.2854
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 | | -0.954226 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 3 12 1 2 | 3 79 | 5307 | 0.059521 |
| 3 5 1 5 | 3 12 2 2 | 10 79 | 5314 | 0.077146 |
| 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | -0.118953 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.190068 |
| 8 1 1 6 | 1 7 3 1 | 7 59 | 18413 | -0.072987 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.191333
Printed all double excitations greater than 0.058237
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.6495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2656 %
Double Excitation Contribution : 97.7344 %
||T1||/||T2|| : 0.1523
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | 0.149126 |
+-----------------------------------------------------------------------------+
| 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | -0.294321 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | 0.369232 |
| 8 2 1 5 | 1 3 2 2 | 4 48 | 17937 | 0.848107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.030104
Printed all double excitations greater than 0.197721
*******************************************************************************
--------------------------
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 0.2453099819 6.6752241678
2 1.1801607370 32.1138072451
3 1.3816906749 37.5977158142
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -192.446970290951612
@@ 3 2 -191.512119535802697
@@ 3 3 -191.310589597937081
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0614 %
Double Excitation Contribution (+/-): 0.2924 % / 0.6462 %
||T1||/||T2|| : 10.2733
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 | | 0.992056 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | 0.040216 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | 0.041353 |
| 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | 0.034583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.199059
Printed all double excitations greater than 0.019376
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.1138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6069 %
Double Excitation Contribution (+/-): 0.3577 % / 1.0354 %
||T1||/||T2|| : 8.4133
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 | | -0.981569 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 3 12 1 2 | 3 79 | (-) 5307 | -0.029841 |
| 3 5 1 5 | 3 12 2 2 | 10 79 | (-) 5314 | -0.029805 |
| 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | -0.027381 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | -0.030724 |
| 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | -0.029251 |
| 1 1 7 5 | 4 10 1 2 | 59 79 | (-) 14747 | 0.048909 |
| 8 1 1 6 | 1 7 3 1 | 7 59 | (-) 18413 | 0.030271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.198602
Printed all double excitations greater than 0.023606
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.5977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 41.5284 %
Double Excitation Contribution (+/-): 0.1886 % / 58.2830 %
||T1||/||T2|| : 0.8428
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 | | 0.638047 |
+-----------------------------------------------------------------------------+
| 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | 0.531924 |
| 8 2 1 5 | 1 3 2 2 | 4 48 | (-) 17937 | -0.536724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.128885
Printed all double excitations greater than 0.152933
*******************************************************************************
--------------------------
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 0.7394999004 20.1228159121
2 0.7472939538 20.3349028934
3 1.2386833216 33.7062877780
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -191.952780372477065
@@ 4 2 -191.944986319086979
@@ 4 3 -191.453596951262938
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.1228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3934 %
Double Excitation Contribution : 1.6066 %
||T1||/||T2|| : 7.8259
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 | | 0.700626 |
| 7 6 | 1 1 | 30 | | -0.700626 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.030012 |
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.030012 |
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.030012 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.030012 |
| 4 1 5 5 | 3 11 2 1 | 29 67 | 16200 | 0.028342 |
| 3 1 6 5 | 7 11 1 1 | 36 67 | 16207 | 0.028342 |
| 7 2 2 6 | 4 1 1 1 | 13 83 | 16872 | -0.028342 |
| 6 2 3 6 | 4 1 1 1 | 20 83 | 16879 | -0.028342 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.198387
Printed all double excitations greater than 0.025350
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9692 %
Double Excitation Contribution : 2.0308 %
||T1||/||T2|| : 6.9456
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 | | 0.699294 |
| 7 6 | 1 1 | 30 | | 0.699294 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.028778 |
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | -0.030231 |
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | -0.036494 |
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.030231 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.036494 |
| 4 1 5 5 | 3 11 2 1 | 29 67 | 16200 | -0.028723 |
| 3 1 6 5 | 7 11 1 1 | 36 67 | 16207 | -0.040012 |
| 7 2 2 6 | 4 1 1 1 | 13 83 | 16872 | -0.040012 |
| 6 2 3 6 | 4 1 1 1 | 20 83 | 16879 | -0.028723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.197959
Printed all double excitations greater than 0.028501
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.7063 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0785 %
Double Excitation Contribution : 99.9215 %
||T1||/||T2|| : 0.0280
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 | | 0.019539 |
| 7 6 | 1 1 | 30 | | 0.019539 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | 0.999408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9998
Printed all single excitations greater than 0.005605
Printed all double excitations greater than 0.199921
*******************************************************************************
--------------------------
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 0.7118429346 19.3702315894
2 0.7387143014 20.1014386777
3 1.2386794580 33.7061826449
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -191.980437338286492
@@ 4 2 -191.953565971409830
@@ 4 3 -191.453600814833834
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.3702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5506 %
Double Excitation Contribution (+/-): 0.1189 % / 0.3305 %
||T1||/||T2|| : 14.8833
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 | | 0.704412 |
| 7 6 | 1 1 | 30 | | 0.704412 |
+-----------------------------------------------------------------------------+
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.014798 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.014798 |
| 3 1 6 5 | 7 11 1 1 | 36 67 | (-) 16207 | 0.013572 |
| 7 2 2 6 | 4 1 1 1 | 13 83 | (-) 16872 | 0.013572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9966
Printed all single excitations greater than 0.199550
Printed all double excitations greater than 0.013408
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4195 %
Double Excitation Contribution (+/-): 0.1241 % / 0.4563 %
||T1||/||T2|| : 13.0874
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 | | -0.704302 |
| 7 6 | 1 1 | 30 | | 0.704302 |
+-----------------------------------------------------------------------------+
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.018227 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | -0.018227 |
| 3 1 6 5 | 7 11 1 1 | 36 67 | (-) 16207 | 0.019825 |
| 7 2 2 6 | 4 1 1 1 | 13 83 | (-) 16872 | -0.019825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9968
Printed all single excitations greater than 0.199419
Printed all double excitations greater than 0.015237
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.7062 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3091 %
Double Excitation Contribution (+/-): 0.0005 % / 99.6904 %
||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 | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | -0.038723 |
| 7 6 | 1 1 | 30 | | 0.038723 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.998296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9998
Printed all single excitations greater than 0.011120
Printed all double excitations greater than 0.199691
*******************************************************************************
--------------------------
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 0.2391020332 6.5062972912
2 0.2788408540 7.5876456123
3 1.3513655372 36.7725268407
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -192.453178239627221
@@ 5 2 -192.413439418816949
@@ 5 3 -191.340914735647658
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5063 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9208 %
Double Excitation Contribution : 2.0792 %
||T1||/||T2|| : 6.8626
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 | | -0.699251 |
| 3 7 | 1 1 | 90 | | 0.699252 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | 0.033703 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.063216 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | -0.033703 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.063216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.197910
Printed all double excitations greater than 0.028839
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5693 %
Double Excitation Contribution : 2.4307 %
||T1||/||T2|| : 6.3357
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 | | 0.697362 |
| 3 7 | 1 1 | 90 | | 0.697361 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | -0.050979 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | -0.065325 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | -0.050979 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.065323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.197554
Printed all double excitations greater than 0.031181
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.7725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.2457 %
Double Excitation Contribution : 88.7543 %
||T1||/||T2|| : 0.3560
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 | | 0.289371 |
| 5 1 | 1 3 | 29 | | 0.162456 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 7 2 2 1 | 52 53 | 12708 | 0.664319 |
| 4 5 6 7 | 3 2 1 1 | 55 56 | 17539 | 0.664319 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9964
Printed all single excitations greater than 0.067069
Printed all double excitations greater than 0.188419
*******************************************************************************
--------------------------
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.***
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1936473694 5.2694129703
2 0.2214860901 6.0269430950
3 1.3063912731 35.5487148605
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -192.498632903432622
@@ 5 2 -192.470794182738672
@@ 5 3 -191.385888999755451
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4641 %
Double Excitation Contribution (+/-): 0.1896 % / 0.3462 %
||T1||/||T2|| : 13.6240
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 | | 0.703186 |
| 3 7 | 1 1 | 90 | | 0.703187 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 83 | (+) 7879 | -0.020562 |
| 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | 0.016395 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | 0.019431 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | 0.016394 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.019430 |
| 2 7 7 6 | 1 1 1 1 | 37 30 | (+) 19652 | 0.020562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.199463
Printed all double excitations greater than 0.014641
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0269 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4018 %
Double Excitation Contribution (+/-): 0.1639 % / 0.4343 %
||T1||/||T2|| : 12.8904
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 | | -0.704238 |
| 3 7 | 1 1 | 90 | | 0.704247 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | -0.024461 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.019831 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | 0.024462 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.019832 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9969
Printed all single excitations greater than 0.199401
Printed all double excitations greater than 0.015469
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.5487 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4450 %
Double Excitation Contribution (+/-): 0.2973 % / 1.2577 %
||T1||/||T2|| : 7.9568
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 | | 0.851789 |
| 5 1 | 1 3 | 29 | | 0.494592 |
+-----------------------------------------------------------------------------+
| 5 5 1 5 | 13 3 1 2 | 13 70 | (-) 6637 | 0.031803 |
| 5 5 1 5 | 6 3 2 2 | 20 70 | (-) 6644 | 0.031803 |
| 2 5 5 6 | 7 2 2 1 | 52 53 | (-) 12708 | -0.047387 |
| 4 5 6 7 | 3 2 1 1 | 55 56 | (-) 17539 | -0.047394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.198439
Printed all double excitations greater than 0.024940
*******************************************************************************
--------------------------
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 0.3218857437 8.7589566424
2 0.4163927645 11.3306234982
3 1.1917473604 32.4290953064
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -192.370394529185660
@@ 6 2 -192.275887508301452
@@ 6 3 -191.500532912394704
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7075 %
Double Excitation Contribution : 2.2925 %
||T1||/||T2|| : 6.5284
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 | | 0.955469 |
| 1 6 | 2 1 | 54 | | -0.249428 |
+-----------------------------------------------------------------------------+
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.035359 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.071388 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | -0.055786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.197694
Printed all double excitations greater than 0.030282
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3306 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3747 %
Double Excitation Contribution : 2.6253 %
||T1||/||T2|| : 6.0903
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 | | 0.243638 |
| 1 6 | 2 1 | 54 | | 0.954614 |
+-----------------------------------------------------------------------------+
| 7 5 3 6 | 7 13 1 1 | 56 64 | 6104 | -0.037579 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.040577 |
| 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | -0.077967 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | -0.066075 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.197357
Printed all double excitations greater than 0.032405
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.4291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1749 %
Double Excitation Contribution : 1.8251 %
||T1||/||T2|| : 7.3342
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 | | 0.700446 |
| 4 7 | 1 1 | 66 | | 0.700432 |
+-----------------------------------------------------------------------------+
| 7 5 3 6 | 7 13 1 1 | 56 64 | 6104 | 0.043082 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.043079 |
| 8 7 1 5 | 3 4 2 2 | 6 48 | 17939 | 0.043001 |
| 8 5 1 7 | 3 5 3 1 | 9 59 | 18415 | 0.043079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.198166
Printed all double excitations greater than 0.027019
*******************************************************************************
--------------------------
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 0.2930646517 7.9746948364
2 0.4080312157 11.1030941796
3 1.1604537396 31.5775525674
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -192.399215621120334
@@ 6 2 -192.284249057161531
@@ 6 3 -191.531826533198682
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3519 %
Double Excitation Contribution (+/-): 0.1974 % / 0.4507 %
||T1||/||T2|| : 12.3815
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 | | 0.973091 |
| 1 6 | 2 1 | 54 | | -0.205109 |
+-----------------------------------------------------------------------------+
| 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.028623 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | (+) 11557 | -0.022258 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | 0.027926 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.199351
Printed all double excitations greater than 0.016101
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1660 %
Double Excitation Contribution (+/-): 0.2538 % / 0.5802 %
||T1||/||T2|| : 10.9041
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 | | 0.202005 |
| 1 6 | 2 1 | 54 | | 0.973110 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | 0.035936 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | (+) 11652 | -0.029441 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | (-) 11652 | 0.033244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.199164
Printed all double excitations greater than 0.018265
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.5776 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5353 %
Double Excitation Contribution (+/-): 0.1473 % / 0.3175 %
||T1||/||T2|| : 14.6347
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 | | 0.696145 |
| 4 7 | 1 1 | 66 | | -0.695951 |
+-----------------------------------------------------------------------------+
| 8 7 1 5 | 3 4 2 2 | 6 48 | (+) 17939 | 0.021732 |
| 8 7 1 5 | 3 4 2 2 | 6 48 | (-) 17939 | -0.016145 |
| 8 5 1 7 | 3 5 3 1 | 9 59 | (-) 18415 | 0.015475 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.199535
Printed all double excitations greater than 0.013634
*******************************************************************************
--------------------------
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 0.3218857650 8.7589572235
2 0.4163927676 11.3306235808
3 1.1917471493 32.4290895619
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -192.370394507830667
@@ 7 2 -192.275887505266269
@@ 7 3 -191.500533123501441
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7075 %
Double Excitation Contribution : 2.2925 %
||T1||/||T2|| : 6.5284
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 | | 0.955469 |
| 1 7 | 2 1 | 57 | | -0.249427 |
+-----------------------------------------------------------------------------+
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.035359 |
| 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | -0.055785 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.071388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.197694
Printed all double excitations greater than 0.030282
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3306 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3747 %
Double Excitation Contribution : 2.6253 %
||T1||/||T2|| : 6.0903
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 | | 0.243638 |
| 1 7 | 2 1 | 57 | | 0.954614 |
+-----------------------------------------------------------------------------+
| 1 5 5 7 | 7 5 1 1 | 63 59 | 5631 | -0.037579 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.040577 |
| 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | -0.066075 |
| 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | -0.077967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.197357
Printed all double excitations greater than 0.032405
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.4291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1746 %
Double Excitation Contribution : 1.8254 %
||T1||/||T2|| : 7.3336
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 | | 0.700436 |
| 4 6 | 1 1 | 53 | | -0.700440 |
+-----------------------------------------------------------------------------+
| 1 5 5 7 | 7 5 1 1 | 63 59 | 5631 | -0.043078 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | 0.043074 |
| 8 6 1 5 | 3 4 1 2 | 3 48 | 17936 | -0.043085 |
| 8 5 1 6 | 3 8 2 1 | 6 59 | 18412 | -0.043038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.198166
Printed all double excitations greater than 0.027022
*******************************************************************************
--------------------------
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 0.2930648374 7.9746998895
2 0.4080311503 11.1030923997
3 1.1604536315 31.5775496248
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -192.399215435420672
@@ 7 2 -192.284249122570770
@@ 7 3 -191.531826641336920
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3519 %
Double Excitation Contribution (+/-): 0.1973 % / 0.4507 %
||T1||/||T2|| : 12.3815
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 | | 0.973091 |
| 1 7 | 2 1 | 57 | | -0.205112 |
+-----------------------------------------------------------------------------+
| 5 7 2 6 | 8 5 1 1 | 29 34 | (+) 8801 | 0.022258 |
| 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | 0.027928 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.028624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.199351
Printed all double excitations greater than 0.016101
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1660 %
Double Excitation Contribution (+/-): 0.2538 % / 0.5802 %
||T1||/||T2|| : 10.9042
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 | | 0.202004 |
| 1 7 | 2 1 | 57 | | 0.973110 |
+-----------------------------------------------------------------------------+
| 6 7 1 6 | 4 6 1 1 | 4 35 | (+) 8844 | 0.029441 |
| 5 5 3 5 | 6 13 1 2 | 30 80 | (-) 14854 | 0.033245 |
| 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | 0.035935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.199164
Printed all double excitations greater than 0.018265
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.5775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5354 %
Double Excitation Contribution (+/-): 0.1472 % / 0.3174 %
||T1||/||T2|| : 14.6371
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 | | -0.696049 |
| 4 6 | 1 1 | 53 | | -0.696049 |
+-----------------------------------------------------------------------------+
| 1 5 5 7 | 7 5 1 1 | 63 59 | (+) 5631 | -0.021711 |
| 8 6 1 5 | 3 4 1 2 | 3 48 | (-) 17936 | 0.015468 |
| 8 5 1 6 | 3 8 2 1 | 6 59 | (-) 18412 | -0.016117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.199535
Printed all double excitations greater than 0.013632
*******************************************************************************
--------------------------
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 0.2391019541 6.5062951390
2 0.2440028696 6.6396558337
3 1.3562945276 36.9066514924
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -192.453178318720717
@@ 8 2 -192.448277403217503
@@ 8 3 -191.335985745244898
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5063 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9208 %
Double Excitation Contribution : 2.0792 %
||T1||/||T2|| : 6.8626
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 | | 0.699259 |
| 3 6 | 1 1 | 30 | | 0.699243 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | -0.047223 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.049693 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.047224 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.049693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.197910
Printed all double excitations greater than 0.028839
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0538 %
Double Excitation Contribution : 1.9462 %
||T1||/||T2|| : 7.0981
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 | | 0.699683 |
| 3 6 | 1 1 | 30 | | -0.699664 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | 0.043487 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | 0.049824 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.043489 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.049824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.198044
Printed all double excitations greater than 0.027901
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.9067 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0095 %
Double Excitation Contribution : 99.9905 %
||T1||/||T2|| : 0.0098
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 | | -0.006340 |
| 2 7 | 2 1 | 38 | | -0.002464 |
| 3 6 | 1 1 | 30 | | 0.006340 |
| 3 6 | 2 1 | 31 | | 0.002463 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 3 2 1 1 | 55 53 | 7719 | 0.707035 |
| 3 5 5 6 | 7 5 2 1 | 52 56 | 12544 | -0.707105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.002000
Printed all double excitations greater than 0.199990
*******************************************************************************
--------------------------
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 0.2214861153 6.0269437813
2 0.2453644108 6.6767052537
3 1.3562498359 36.9054353683
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -192.470794157519208
@@ 8 2 -192.446915862045358
@@ 8 3 -191.336030436981162
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0269 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4018 %
Double Excitation Contribution (+/-): 0.1639 % / 0.4343 %
||T1||/||T2|| : 12.8905
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 | | 0.704242 |
| 3 6 | 1 1 | 30 | | 0.704242 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.021525 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.022766 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.021525 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.022766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9969
Printed all single excitations greater than 0.199401
Printed all double excitations greater than 0.015469
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3347 %
Double Excitation Contribution (+/-): 0.1752 % / 0.4901 %
||T1||/||T2|| : 12.2190
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 | | -0.704243 |
| 3 6 | 1 1 | 30 | | 0.704243 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.023850 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.023162 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | -0.023850 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.023162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9971
Printed all single excitations greater than 0.199334
Printed all double excitations greater than 0.016313
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.9054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0159 %
Double Excitation Contribution (+/-): 83.4667 % / 16.5175 %
||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 7 | 1 1 | 37 | | 0.004624 |
| 2 7 | 2 1 | 38 | | -0.005413 |
| 2 7 | 3 1 | 39 | | 0.005335 |
| 3 6 | 1 1 | 30 | | -0.004624 |
| 3 6 | 2 1 | 31 | | 0.005413 |
| 3 6 | 3 1 | 32 | | -0.005335 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 3 2 1 1 | 55 53 | (+) 7719 | 0.913601 |
| 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | 0.287379 |
| 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | -0.287379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.002520
Printed all double excitations greater than 0.199984
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 : -192.6922802728434760
Iter. 1: Coupled cluster CCSD energy : -192.6846407810762969
Iter. 2: Coupled cluster CCSD energy : -192.6902326777544090
Iter. 3: Coupled cluster CCSD energy : -192.6904736794770940
Iter. 4: Coupled cluster CCSD energy : -192.6903301586384032
Iter. 5: Coupled cluster CCSD energy : -192.6903233998172880
Iter. 6: Coupled cluster CCSD energy : -192.6903212442293238
Iter. 7: Coupled cluster CCSD energy : -192.6903204538538716
Iter. 8: Coupled cluster CCSD energy : -192.6903203969779383
Iter. 9: Coupled cluster CCSD energy : -192.6903204480761644
Iter. 10: Coupled cluster CCSD energy : -192.6903204426044169
CCSD energy converged to within 0.10D-07 is -192.690320442604
Final 2-norm of the CC vector function: 3.58680424D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -192.1701253941
Total RSTAR energy: -192.6922802728
Total CCSD energy: -192.6903204426
+--------------------------------------------+
! 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
2 9.28633337D-01 2.34524990D-03 *** CCRED WARNING **** COMPLEX VALUE.
3 9.28633337D-01-2.34524990D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.74152452
2 0.92863334
3 0.92863334
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.00234525
3 -0.00234525
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6626478134 18.0315642469
2 0.6948177171 18.9069518548
3 0.7519751886 20.4622857744
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -192.027672629183257
@@ 1 2 -191.995502725544384
@@ 1 3 -191.938345253966418
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.0316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4389 %
Double Excitation Contribution : 99.5611 %
||T1||/||T2|| : 0.0664
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 | | -0.046185 |
| 7 7 | 1 1 | 89 | | -0.046185 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 83 83 | 13684 | 0.416259 |
| 3 3 7 7 | 1 1 1 1 | 90 90 | 14293 | 0.416259 |
| 2 3 7 6 | 1 1 1 1 | 37 30 | 20242 | 0.751237 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.013250
Printed all double excitations greater than 0.199561
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.1683 %
Double Excitation Contribution : 69.8317 %
||T1||/||T2|| : 0.6573
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 | | -0.387949 |
| 7 7 | 1 1 | 89 | | 0.387949 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 83 83 | 13684 | 0.485434 |
| 3 3 7 7 | 1 1 1 1 | 90 90 | 14293 | -0.485434 |
| 1 1 6 6 | 1 1 1 1 | 53 53 | 16285 | -0.197356 |
| 1 1 6 6 | 2 1 1 1 | 54 53 | 16338 | 0.201905 |
| 1 1 7 7 | 1 1 1 1 | 56 56 | 18796 | 0.197356 |
| 1 1 7 7 | 2 1 1 1 | 57 56 | 18852 | -0.201905 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.109851
Printed all double excitations greater than 0.167131
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4623 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.8270 %
Double Excitation Contribution : 26.1730 %
||T1||/||T2|| : 1.6795
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 | | -0.607059 |
| 7 7 | 1 1 | 89 | | 0.607059 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 83 83 | 13684 | -0.116301 |
| 3 3 7 7 | 1 1 1 1 | 90 90 | 14293 | 0.116301 |
| 1 1 6 6 | 1 1 1 1 | 53 53 | 16285 | 0.212105 |
| 1 1 6 6 | 2 1 1 1 | 54 53 | 16338 | -0.145759 |
| 1 1 7 7 | 1 1 1 1 | 56 56 | 18796 | -0.212105 |
| 1 1 7 7 | 2 1 1 1 | 57 56 | 18852 | 0.145759 |
| 3 3 6 6 | 1 1 1 1 | 30 30 | 20011 | -0.204394 |
| 2 2 7 7 | 1 1 1 1 | 37 37 | 20249 | 0.204394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.171845
Printed all double excitations greater than 0.102319
--------------------------
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 0.6668308829 18.1453913576
2 0.6822061176 18.5637727752
3 0.6987494691 19.0139402713
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -192.023489559704785
@@ 1 2 -192.008114325049007
@@ 1 3 -191.991570973464604
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.1454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9903 %
Double Excitation Contribution (+/-): 3.8371 % / 0.1726 %
||T1||/||T2|| : 4.8928
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 | | 0.687928 |
| 7 7 | 1 1 | 89 | | 0.687928 |
+-----------------------------------------------------------------------------+
| 3 2 7 6 | 1 1 1 1 | 90 83 | (+) 14286 | -0.191265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.195949
Printed all double excitations greater than 0.040049
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.3511 %
Double Excitation Contribution (+/-): 0.0254 % / 80.6235 %
||T1||/||T2|| : 0.4898
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 | | -0.310592 |
| 7 7 | 1 1 | 89 | | 0.310592 |
+-----------------------------------------------------------------------------+
| 2 3 7 6 | 1 1 1 1 | 37 30 | (-) 20242 | 0.885535 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.087980
Printed all double excitations greater than 0.179609
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0139 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.7021 %
Double Excitation Contribution (+/-): 0.1075 % / 13.1904 %
||T1||/||T2|| : 2.5534
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 | | 0.657312 |
| 7 7 | 1 1 | 89 | | -0.657312 |
+-----------------------------------------------------------------------------+
| 3 2 7 6 | 1 1 1 1 | 90 83 | (-) 14286 | -0.288543 |
| 2 3 7 6 | 1 1 1 1 | 37 30 | (-) 20242 | 0.211034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9959
Printed all single excitations greater than 0.186228
Printed all double excitations greater than 0.072933
*******************************************************************************
--------------------------
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 0.2685917819 7.3087541722
2 0.7593913127 20.6640887746
3 0.8521257895 23.1875222542
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -192.421728660731219
@@ 2 2 -191.930929129939898
@@ 2 3 -191.838194653069735
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3088 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6337 %
Double Excitation Contribution : 3.3663 %
||T1||/||T2|| : 5.3578
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 | | 0.981386 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | 0.039090 |
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.102374 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.075454 |
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.050441 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | -0.036842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.196605
Printed all double excitations greater than 0.036695
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.6641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0081 %
Double Excitation Contribution : 99.9919 %
||T1||/||T2|| : 0.0090
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 | | 0.005442 |
| 1 2 | 2 1 | 23 | | -0.002434 |
| 2 1 | 1 3 | 15 | | -0.004866 |
| 5 6 | 2 1 | 53 | | -0.003279 |
| 5 6 | 3 1 | 54 | | 0.002433 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 3 8 2 2 | 10 77 | 14562 | -0.205816 |
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.381599 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | 0.330062 |
| 8 3 1 5 | 1 3 3 2 | 7 48 | 17940 | -0.780617 |
| 8 3 1 5 | 2 3 3 2 | 8 48 | 17941 | 0.247472 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.002000
Printed all double excitations greater than 0.199992
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9984 %
Double Excitation Contribution : 99.0016 %
||T1||/||T2|| : 0.1004
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 | | 0.047416 |
| 5 6 | 2 1 | 53 | | 0.087351 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 3 8 1 2 | 3 77 | 14555 | 0.244051 |
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | 0.722085 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | 0.427033 |
| 8 3 1 5 | 1 3 3 2 | 7 48 | 17940 | 0.292795 |
| 8 3 1 5 | 2 3 3 2 | 8 48 | 17941 | 0.296721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.019984
Printed all double excitations greater than 0.198999
*******************************************************************************
--------------------------
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 0.2485417046 6.7631638170
2 0.6997016411 19.0398501875
3 0.7544781446 20.5303946719
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -192.441778737971703
@@ 2 2 -191.990618801534197
@@ 2 3 -191.935842297959681
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0785 %
Double Excitation Contribution (+/-): 0.2304 % / 0.6910 %
||T1||/||T2|| : 10.3693
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 | | 0.991821 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | 0.043015 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | -0.029358 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.039039 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | 0.020647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.199076
Printed all double excitations greater than 0.019199
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.0399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0010 %
Double Excitation Contribution (+/-): 39.9468 % / 60.0522 %
||T1||/||T2|| : 0.0032
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 | | 0.001308 |
| 2 1 | 1 2 | 8 | | 0.000882 |
| 2 1 | 1 3 | 15 | | 0.001812 |
| 5 6 | 3 1 | 54 | | -0.001026 |
| 6 5 | 1 2 | 45 | | 0.001282 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 3 8 2 2 | 10 77 | (+) 14562 | -0.227179 |
| 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | 0.553744 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | (+) 14466 | 0.584622 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | 0.227642 |
| 8 3 1 5 | 1 3 3 2 | 7 48 | (-) 17940 | -0.399971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.000637
Printed all double excitations greater than 0.199999
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4518 %
Double Excitation Contribution (+/-): 57.1388 % / 42.4094 %
||T1||/||T2|| : 0.0674
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 | | 0.045094 |
| 5 6 | 2 1 | 53 | | 0.047931 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 3 8 2 2 | 10 77 | (+) 14562 | -0.287173 |
| 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | -0.505664 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | (+) 14466 | 0.693590 |
| 8 3 1 5 | 1 3 3 2 | 7 48 | (-) 17940 | 0.305793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.013443
Printed all double excitations greater than 0.199548
*******************************************************************************
--------------------------
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 0.2685917816 7.3087541658
2 0.7593913081 20.6640886498
3 0.8521257890 23.1875222408
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -192.421728660967347
@@ 3 2 -191.930929134528583
@@ 3 3 -191.838194653562795
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3088 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6337 %
Double Excitation Contribution : 3.3663 %
||T1||/||T2|| : 5.3578
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 | | 0.981386 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | 0.039090 |
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.075454 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.102374 |
| 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | -0.036842 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.050441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.196605
Printed all double excitations greater than 0.036695
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.6641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0081 %
Double Excitation Contribution : 99.9919 %
||T1||/||T2|| : 0.0090
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 | | 0.005442 |
| 1 3 | 2 1 | 26 | | -0.002434 |
| 3 1 | 1 3 | 15 | | -0.004866 |
| 5 7 | 2 1 | 56 | | -0.003279 |
| 5 7 | 3 1 | 57 | | 0.002433 |
+-----------------------------------------------------------------------------+
| 7 1 1 5 | 5 12 3 2 | 19 81 | 14843 | -0.205823 |
| 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | 0.330031 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.381568 |
| 8 1 1 6 | 1 7 3 1 | 7 59 | 18413 | -0.780648 |
| 8 1 1 6 | 2 7 3 1 | 8 59 | 18414 | 0.247465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.002000
Printed all double excitations greater than 0.199992
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9984 %
Double Excitation Contribution : 99.0016 %
||T1||/||T2|| : 0.1004
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 | | 0.047416 |
| 5 7 | 2 1 | 56 | | 0.087351 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 2 12 1 2 | 26 81 | 14850 | 0.244056 |
| 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | 0.427008 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | 0.722109 |
| 8 1 1 6 | 1 7 3 1 | 7 59 | 18413 | 0.292770 |
| 8 1 1 6 | 2 7 3 1 | 8 59 | 18414 | 0.296716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.019984
Printed all double excitations greater than 0.198999
*******************************************************************************
--------------------------
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 0.2485417010 6.7631637186
2 0.6997016213 19.0398496505
3 0.7544781616 20.5303951320
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -192.441778741585921
@@ 3 2 -191.990618821268868
@@ 3 3 -191.935842281052857
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0785 %
Double Excitation Contribution (+/-): 0.2304 % / 0.6910 %
||T1||/||T2|| : 10.3693
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 | | 0.991821 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | 0.039039 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | 0.043015 |
| 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | 0.029358 |
| 1 1 7 5 | 4 10 1 2 | 59 79 | (-) 14747 | 0.020647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.199076
Printed all double excitations greater than 0.019199
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.0398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0010 %
Double Excitation Contribution (+/-): 39.9466 % / 60.0523 %
||T1||/||T2|| : 0.0032
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 | | -0.001315 |
| 3 1 | 1 2 | 8 | | -0.000886 |
| 3 1 | 1 3 | 15 | | -0.001817 |
| 5 7 | 3 1 | 57 | | 0.001023 |
| 7 5 | 1 2 | 45 | | -0.001277 |
+-----------------------------------------------------------------------------+
| 1 1 7 5 | 4 10 1 2 | 59 79 | (-) 14747 | -0.227918 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | -0.553468 |
| 8 1 1 6 | 1 7 3 1 | 7 59 | (+) 18413 | 0.584619 |
| 8 1 1 6 | 1 7 3 1 | 7 59 | (-) 18413 | 0.400246 |
| 8 1 1 6 | 2 7 3 1 | 8 59 | (+) 18414 | -0.227184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.000637
Printed all double excitations greater than 0.199999
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4518 %
Double Excitation Contribution (+/-): 57.1388 % / 42.4094 %
||T1||/||T2|| : 0.0674
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 | | -0.045094 |
| 5 7 | 2 1 | 56 | | -0.047931 |
+-----------------------------------------------------------------------------+
| 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | 0.505693 |
| 8 1 1 6 | 1 7 3 1 | 7 59 | (+) 18413 | 0.693590 |
| 8 1 1 6 | 1 7 3 1 | 7 59 | (-) 18413 | -0.305764 |
| 8 1 1 6 | 2 7 3 1 | 8 59 | (+) 18414 | -0.287173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.013443
Printed all double excitations greater than 0.199548
*******************************************************************************
--------------------------
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 0.6948177376 18.9069524128
2 0.7199422974 19.5906264622
3 0.7519751974 20.4622860120
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -191.995502705037950
@@ 4 2 -191.970378145253079
@@ 4 3 -191.938345245235297
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.9070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.8816 %
Double Excitation Contribution : 81.1184 %
||T1||/||T2|| : 0.4825
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 | | -0.306915 |
| 7 6 | 1 1 | 30 | | -0.306915 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 4 1 1 | 53 56 | 12502 | -0.312265 |
| 4 1 5 5 | 3 11 2 1 | 29 67 | 16200 | 0.272523 |
| 3 1 6 5 | 7 11 1 1 | 36 67 | 16207 | 0.495552 |
| 7 2 2 6 | 4 1 1 1 | 13 83 | 16872 | 0.495552 |
| 6 2 3 6 | 4 1 1 1 | 20 83 | 16879 | 0.272523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.086906
Printed all double excitations greater than 0.180132
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 66.3953 %
Double Excitation Contribution : 33.6047 %
||T1||/||T2|| : 1.4056
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 | | 0.575473 |
| 7 6 | 1 1 | 30 | | -0.575473 |
+-----------------------------------------------------------------------------+
| 4 1 5 5 | 3 11 2 1 | 29 67 | 16200 | 0.283840 |
| 3 1 6 5 | 7 11 1 1 | 36 67 | 16207 | 0.283840 |
| 7 2 2 6 | 4 1 1 1 | 13 83 | 16872 | -0.283840 |
| 6 2 3 6 | 4 1 1 1 | 20 83 | 16879 | -0.283840 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.162967
Printed all double excitations greater than 0.115939
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4623 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 61.1720 %
Double Excitation Contribution : 38.8280 %
||T1||/||T2|| : 1.2552
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 | | 0.552585 |
| 7 6 | 1 1 | 30 | | 0.552585 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 4 1 1 | 53 56 | 12502 | -0.386143 |
| 4 1 6 6 | 2 4 1 1 | 54 56 | 12503 | 0.132681 |
| 4 1 6 6 | 1 5 1 1 | 53 57 | 12570 | 0.132681 |
| 3 1 6 5 | 7 11 1 1 | 36 67 | 16207 | 0.291918 |
| 7 2 2 6 | 4 1 1 1 | 13 83 | 16872 | 0.291918 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.156425
Printed all double excitations greater than 0.124624
*******************************************************************************
--------------------------
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 0.6721361484 18.2897549749
2 0.6822060918 18.5637720753
3 0.6987495308 19.0139419493
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -192.018184294225307
@@ 4 2 -192.008114350767698
@@ 4 3 -191.991570911799357
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.2898 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.2719 %
Double Excitation Contribution (+/-): 0.1003 % / 79.6278 %
||T1||/||T2|| : 0.5042
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 | | 0.317922 |
| 7 6 | 1 1 | 30 | | -0.317922 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 4 1 1 | 53 56 | (-) 12502 | -0.385809 |
| 4 1 6 6 | 2 4 1 1 | 54 56 | (-) 12503 | 0.182213 |
| 4 1 6 6 | 1 5 1 1 | 53 57 | (-) 12570 | 0.182213 |
| 3 1 6 5 | 7 11 1 1 | 36 67 | (-) 16207 | -0.520770 |
| 7 2 2 6 | 4 1 1 1 | 13 83 | (-) 16872 | 0.520770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.090049
Printed all double excitations greater than 0.178581
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.3518 %
Double Excitation Contribution (+/-): 0.0254 % / 80.6228 %
||T1||/||T2|| : 0.4899
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 | | -0.310597 |
| 7 6 | 1 1 | 30 | | -0.310597 |
+-----------------------------------------------------------------------------+
| 4 1 5 5 | 3 11 2 1 | 29 67 | (-) 16200 | 0.408277 |
| 3 1 6 5 | 7 11 1 1 | 36 67 | (-) 16207 | -0.477254 |
| 7 2 2 6 | 4 1 1 1 | 13 83 | (-) 16872 | -0.477254 |
| 6 2 3 6 | 4 1 1 1 | 20 83 | (-) 16879 | 0.408277 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.087981
Printed all double excitations greater than 0.179609
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0139 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.7021 %
Double Excitation Contribution (+/-): 0.1075 % / 13.1904 %
||T1||/||T2|| : 2.5534
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 | | 0.657312 |
| 7 6 | 1 1 | 30 | | 0.657312 |
+-----------------------------------------------------------------------------+
| 4 1 5 5 | 3 11 2 1 | 29 67 | (-) 16200 | 0.249789 |
| 6 2 3 6 | 4 1 1 1 | 20 83 | (-) 16879 | 0.249789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.186228
Printed all double excitations greater than 0.072933
*******************************************************************************
--------------------------
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 0.2383933280 6.4870124417
2 0.2783657552 7.5747175161
3 0.8811378159 23.9769796493
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -192.451927114589978
@@ 5 2 -192.411954687388203
@@ 5 3 -191.809182626744274
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4414 %
Double Excitation Contribution : 2.5586 %
||T1||/||T2|| : 6.1713
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 | | -0.697518 |
| 3 7 | 1 1 | 90 | | 0.697519 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.077274 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.077274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.197425
Printed all double excitations greater than 0.031991
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1952 %
Double Excitation Contribution : 2.8048 %
||T1||/||T2|| : 5.8867
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 | | 0.695969 |
| 3 7 | 1 1 | 90 | | 0.695969 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | -0.050368 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | -0.075359 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | -0.050369 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.075359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.197175
Printed all double excitations greater than 0.033495
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.9770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0852 %
Double Excitation Contribution : 99.9148 %
||T1||/||T2|| : 0.0292
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 | | 0.024972 |
| 1 5 | 2 2 | 71 | | -0.006043 |
| 2 6 | 1 1 | 83 | | 0.005972 |
| 3 7 | 1 1 | 90 | | 0.005971 |
| 5 1 | 1 3 | 29 | | 0.008909 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 7 2 2 1 | 52 53 | 12708 | 0.562551 |
| 2 5 5 6 | 7 3 2 1 | 52 54 | 12776 | -0.393994 |
| 4 5 6 7 | 3 2 1 1 | 55 56 | 17539 | 0.562504 |
| 4 5 6 7 | 3 3 1 1 | 55 57 | 17607 | -0.393960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.005839
Printed all double excitations greater than 0.199915
*******************************************************************************
--------------------------
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 0.1926354681 5.2418777339
2 0.2213388866 6.0229374839
3 0.8346723421 22.7125897913
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -192.497684974541272
@@ 5 2 -192.468981556002461
@@ 5 3 -191.855648100468443
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4537 %
Double Excitation Contribution (+/-): 0.1724 % / 0.3739 %
||T1||/||T2|| : 13.4920
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 | | 0.703075 |
| 3 7 | 1 1 | 90 | | 0.703075 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 83 | (+) 7879 | -0.020875 |
| 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | 0.016267 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | 0.022019 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | 0.016267 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.022019 |
| 2 7 7 6 | 1 1 1 1 | 37 30 | (+) 19652 | 0.020875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.199453
Printed all double excitations greater than 0.014783
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3774 %
Double Excitation Contribution (+/-): 0.1231 % / 0.4994 %
||T1||/||T2|| : 12.6344
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 | | -0.704123 |
| 3 7 | 1 1 | 90 | | 0.704122 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | -0.027510 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.022131 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | 0.027510 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.022131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9970
Printed all single excitations greater than 0.199376
Printed all double excitations greater than 0.015780
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.7126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1363 %
Double Excitation Contribution (+/-): 0.0361 % / 99.8276 %
||T1||/||T2|| : 0.0369
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 | | -0.032214 |
| 1 5 | 2 2 | 71 | | 0.011311 |
| 5 1 | 1 3 | 29 | | 0.008957 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 7 2 2 1 | 52 53 | (-) 12708 | 0.686689 |
| 4 5 6 7 | 3 2 1 1 | 55 56 | (-) 17539 | 0.686907 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.007384
Printed all double excitations greater than 0.199864
*******************************************************************************
--------------------------
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 0.3210950258 8.7374401157
2 0.4160738971 11.3219466740
3 0.7491822527 20.3862861221
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -192.369225416775521
@@ 6 2 -192.274246545494151
@@ 6 3 -191.941138189882224
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0871 %
Double Excitation Contribution : 2.9129 %
||T1||/||T2|| : 5.7732
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 | | 0.953432 |
| 1 6 | 2 1 | 54 | | -0.244521 |
+-----------------------------------------------------------------------------+
| 7 5 3 6 | 7 13 1 1 | 56 64 | 6104 | -0.035174 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.061391 |
| 1 5 5 6 | 5 8 1 1 | 61 59 | 5629 | 0.037236 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.077531 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | -0.053033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.197066
Printed all double excitations greater than 0.034135
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6790 %
Double Excitation Contribution : 3.3210 %
||T1||/||T2|| : 5.3955
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 | | 0.233933 |
| 1 6 | 2 1 | 54 | | 0.953288 |
+-----------------------------------------------------------------------------+
| 7 5 3 6 | 7 13 1 1 | 56 64 | 6104 | -0.059259 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.067437 |
| 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | -0.088745 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | -0.064445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.196651
Printed all double excitations greater than 0.036447
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3554 %
Double Excitation Contribution : 99.6446 %
||T1||/||T2|| : 0.0597
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 | | 0.056768 |
| 1 6 | 2 1 | 54 | | 0.014326 |
+-----------------------------------------------------------------------------+
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | 0.709428 |
| 8 7 1 5 | 3 4 2 2 | 6 48 | 17939 | 0.649658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.011923
Printed all double excitations greater than 0.199644
*******************************************************************************
--------------------------
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 0.2924943924 7.9591772901
2 0.4078753796 11.0988536634
3 0.7246226405 19.7179850774
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -192.397826050233135
@@ 6 2 -192.282445063028234
@@ 6 3 -191.965697802123657
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2957 %
Double Excitation Contribution (+/-): 0.1650 % / 0.5393 %
||T1||/||T2|| : 11.8736
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 | | 0.973040 |
| 1 6 | 2 1 | 54 | | -0.203652 |
+-----------------------------------------------------------------------------+
| 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | -0.019879 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.032910 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | (+) 11557 | -0.019633 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | 0.028204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.199294
Printed all double excitations greater than 0.016785
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0263 %
Double Excitation Contribution (+/-): 0.2428 % / 0.7309 %
||T1||/||T2|| : 10.0845
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 54 | | 0.973246 |
+-----------------------------------------------------------------------------+
| 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | -0.031579 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.029790 |
| 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | 0.038506 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | (+) 11652 | -0.024671 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | (-) 11652 | 0.033338 |
| 8 7 1 5 | 3 4 2 2 | 6 48 | (+) 17939 | 0.027592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.199024
Printed all double excitations greater than 0.019736
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1743 %
Double Excitation Contribution (+/-): 13.3745 % / 86.4513 %
||T1||/||T2|| : 0.0418
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 | | 0.038824 |
| 2 5 | 1 2 | 46 | | 0.011151 |
+-----------------------------------------------------------------------------+
| 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.527430 |
| 8 7 1 5 | 3 4 2 2 | 6 48 | (+) 17939 | -0.358981 |
| 8 7 1 5 | 3 4 2 2 | 6 48 | (-) 17939 | -0.726494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.008349
Printed all double excitations greater than 0.199826
*******************************************************************************
--------------------------
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 0.3210950258 8.7374401154
2 0.4160738970 11.3219466722
3 0.7491822528 20.3862861249
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -192.369225416786321
@@ 7 2 -192.274246545559436
@@ 7 3 -191.941138189779139
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0871 %
Double Excitation Contribution : 2.9129 %
||T1||/||T2|| : 5.7732
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 | | 0.953432 |
| 1 7 | 2 1 | 57 | | -0.244521 |
+-----------------------------------------------------------------------------+
| 1 5 5 7 | 7 5 1 1 | 63 59 | 5631 | -0.035174 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.061391 |
| 1 5 5 7 | 4 10 1 1 | 60 64 | 6108 | 0.037236 |
| 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | -0.053033 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.077531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.197066
Printed all double excitations greater than 0.034135
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6790 %
Double Excitation Contribution : 3.3210 %
||T1||/||T2|| : 5.3955
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 | | 0.233933 |
| 1 7 | 2 1 | 57 | | 0.953288 |
+-----------------------------------------------------------------------------+
| 1 5 5 7 | 7 5 1 1 | 63 59 | 5631 | -0.059259 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.067437 |
| 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | -0.064445 |
| 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | -0.088745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.196651
Printed all double excitations greater than 0.036447
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3554 %
Double Excitation Contribution : 99.6446 %
||T1||/||T2|| : 0.0597
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 | | 0.056768 |
| 1 7 | 2 1 | 57 | | 0.014326 |
+-----------------------------------------------------------------------------+
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | 0.709428 |
| 8 5 1 6 | 3 8 2 1 | 6 59 | 18412 | 0.649658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.011923
Printed all double excitations greater than 0.199644
*******************************************************************************
--------------------------
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 0.2924943928 7.9591773026
2 0.4078753779 11.0988536176
3 0.7246226383 19.7179850171
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -192.397826049773414
@@ 7 2 -192.282445064712704
@@ 7 3 -191.965697804339726
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2957 %
Double Excitation Contribution (+/-): 0.1650 % / 0.5393 %
||T1||/||T2|| : 11.8736
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 | | 0.973040 |
| 1 7 | 2 1 | 57 | | -0.203652 |
+-----------------------------------------------------------------------------+
| 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.019879 |
| 5 7 2 6 | 8 5 1 1 | 29 34 | (+) 8801 | 0.019633 |
| 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | 0.028204 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.032910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.199294
Printed all double excitations greater than 0.016785
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0263 %
Double Excitation Contribution (+/-): 0.2428 % / 0.7309 %
||T1||/||T2|| : 10.0845
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 57 | | 0.973246 |
+-----------------------------------------------------------------------------+
| 1 5 5 7 | 7 5 1 1 | 63 59 | (+) 5631 | -0.027592 |
| 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.031579 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.029789 |
| 6 7 1 6 | 4 6 1 1 | 4 35 | (+) 8844 | 0.024671 |
| 5 5 3 5 | 6 13 1 2 | 30 80 | (-) 14854 | 0.033338 |
| 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | 0.038506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.199024
Printed all double excitations greater than 0.019736
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1743 %
Double Excitation Contribution (+/-): 13.3745 % / 86.4513 %
||T1||/||T2|| : 0.0418
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 | | 0.038824 |
| 3 5 | 1 2 | 46 | | 0.011151 |
+-----------------------------------------------------------------------------+
| 1 5 5 7 | 7 5 1 1 | 63 59 | (+) 5631 | 0.358981 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.527369 |
| 8 5 1 6 | 3 8 2 1 | 6 59 | (-) 18412 | -0.726554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.008349
Printed all double excitations greater than 0.199826
*******************************************************************************
--------------------------
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 0.2383933279 6.4870124380
2 0.2434389007 6.6243094581
3 0.8418276296 22.9072950680
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -192.451927114725208
@@ 8 2 -192.446881541921016
@@ 8 3 -191.848492812990997
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4414 %
Double Excitation Contribution : 2.5586 %
||T1||/||T2|| : 6.1713
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 | | 0.697518 |
| 3 6 | 1 1 | 30 | | 0.697518 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | -0.049921 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.059153 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.049921 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.059153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.197425
Printed all double excitations greater than 0.031991
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6728 %
Double Excitation Contribution : 2.3272 %
||T1||/||T2|| : 6.4784
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 | | 0.698284 |
| 3 6 | 1 1 | 30 | | -0.698284 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | 0.045627 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | 0.059258 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.045627 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.059258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.197659
Printed all double excitations greater than 0.030510
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9073 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0340 %
Double Excitation Contribution : 99.9660 %
||T1||/||T2|| : 0.0185
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 | | -0.012813 |
| 3 6 | 1 1 | 30 | | 0.012813 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 3 2 1 1 | 55 53 | 7719 | 0.686821 |
| 3 5 5 6 | 7 5 2 1 | 52 56 | 12544 | -0.686849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.003691
Printed all double excitations greater than 0.199966
*******************************************************************************
--------------------------
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 0.2213388853 6.0229374495
2 0.2451639100 6.6712493505
3 0.8026316006 21.8407168640
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -192.468981557269160
@@ 8 2 -192.445156532564852
@@ 8 3 -191.887688841967474
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3774 %
Double Excitation Contribution (+/-): 0.1231 % / 0.4994 %
||T1||/||T2|| : 12.6344
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 | | 0.704122 |
| 3 6 | 1 1 | 30 | | 0.704122 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.023603 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.026038 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.023603 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.026038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9970
Printed all single excitations greater than 0.199376
Printed all double excitations greater than 0.015780
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2945 %
Double Excitation Contribution (+/-): 0.1362 % / 0.5693 %
||T1||/||T2|| : 11.8633
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 | | -0.704073 |
| 3 6 | 1 1 | 30 | | 0.704073 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.025514 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.025947 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | -0.025514 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.025947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9970
Printed all single excitations greater than 0.199293
Printed all double excitations greater than 0.016799
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.8407 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0737 %
Double Excitation Contribution (+/-): 84.3948 % / 15.5315 %
||T1||/||T2|| : 0.0272
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 | | -0.018945 |
| 3 6 | 1 1 | 30 | | 0.018945 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 3 2 1 1 | 55 53 | (+) 7719 | 0.898967 |
| 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | -0.228644 |
| 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | 0.228644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.005428
Printed all double excitations greater than 0.199926
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 : -192.6903204426044169
Iter. 1: Coupled cluster CC3 energy : -192.7000209990607402
Iter. 2: Coupled cluster CC3 energy : -192.6998535368692842
Iter. 3: Coupled cluster CC3 energy : -192.7001757425547055
Iter. 4: Coupled cluster CC3 energy : -192.7002064586119729
Iter. 5: Coupled cluster CC3 energy : -192.7001827589012635
Iter. 6: Coupled cluster CC3 energy : -192.7001876227911339
Iter. 7: Coupled cluster CC3 energy : -192.7001874344948362
Iter. 8: Coupled cluster CC3 energy : -192.7001872692727034
Iter. 9: Coupled cluster CC3 energy : -192.7001873048896528
Iter. 10: Coupled cluster CC3 energy : -192.7001872978615040
CC3 energy converged to within 0.10D-07 is -192.700187297862
Final 2-norm of the CC vector function: 3.75351986D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -192.1701253941
Total RSTAR energy: -192.6903204426
Total CC3 energy: -192.7001872979
+--------------------------------------------+
! 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= 0.751975
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4913938075 13.3715056943
2 0.5357391334 14.5782033951
3 0.5879227889 15.9981928936
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -192.208793490362098
@@ 1 2 -192.164448164465711
@@ 1 3 -192.112264508994713
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0537 %
Double Excitation Contribution : 99.9463 %
||T1||/||T2|| : 0.0232
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 | | -0.016058 |
| 7 7 | 1 1 | 89 | | -0.016058 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 83 83 | 13684 | 0.366645 |
| 3 3 7 7 | 1 1 1 1 | 90 90 | 14293 | 0.366645 |
| 2 3 7 6 | 1 1 1 1 | 37 30 | 20242 | 0.822642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.004634
Printed all double excitations greater than 0.199946
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.5304 %
Double Excitation Contribution : 97.4696 %
||T1||/||T2|| : 0.1611
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 | | -0.112247 |
| 7 7 | 1 1 | 89 | | 0.112247 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 83 83 | 13684 | 0.533306 |
| 3 3 7 7 | 1 1 1 1 | 90 90 | 14293 | -0.533306 |
| 1 1 6 6 | 1 1 1 1 | 53 53 | 16285 | -0.276737 |
| 1 1 6 6 | 2 1 1 1 | 54 53 | 16338 | 0.249607 |
| 1 1 7 7 | 1 1 1 1 | 56 56 | 18796 | 0.276737 |
| 1 1 7 7 | 2 1 1 1 | 57 56 | 18852 | -0.249607 |
| 3 3 6 6 | 1 1 1 1 | 30 30 | 20011 | 0.224523 |
| 2 2 7 7 | 1 1 1 1 | 37 37 | 20249 | -0.224523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.031814
Printed all double excitations greater than 0.197453
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2067 %
Double Excitation Contribution : 98.7933 %
||T1||/||T2|| : 0.1105
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 | | -0.075422 |
| 7 7 | 1 1 | 89 | | -0.075422 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 83 83 | 13684 | 0.405915 |
| 3 2 7 6 | 1 1 1 1 | 90 83 | 14286 | 0.467816 |
| 3 3 7 7 | 1 1 1 1 | 90 90 | 14293 | 0.405915 |
| 1 1 6 6 | 1 1 1 1 | 53 53 | 16285 | -0.269296 |
| 1 1 6 6 | 2 1 1 1 | 54 53 | 16338 | 0.234040 |
| 1 1 7 7 | 1 1 1 1 | 56 56 | 18796 | -0.269296 |
| 1 1 7 7 | 2 1 1 1 | 57 56 | 18852 | 0.234040 |
| 3 3 6 6 | 1 1 1 1 | 30 30 | 20011 | 0.256824 |
| 2 2 7 7 | 1 1 1 1 | 37 37 | 20249 | 0.256824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.021970
Printed all double excitations greater than 0.198790
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= 0.587923
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.499162 13.582877
2 0.543016 14.776229
3 0.596233 16.224331
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= 0.596233
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.498791 13.572800
2 0.542671 14.766834
3 0.595839 16.213595
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= 0.595839
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.498808 13.573260
2 0.542687 14.767264
3 0.595856 16.214076
Converged root to diff. -0.000018 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -192.104330941957130
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0619 %
Double Excitation Contribution : 99.9381 %
||T1||/||T2|| : 0.0249
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 | | -0.017262 |
| 7 7 | 1 1 | 89 | | -0.017262 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 83 83 | 13684 | 0.370437 |
| 3 3 7 7 | 1 1 1 1 | 90 90 | 14293 | 0.370437 |
| 2 3 7 6 | 1 1 1 1 | 37 30 | 20242 | 0.818535 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.004975
Printed all double excitations greater than 0.199938
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7673 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.6579 %
Double Excitation Contribution : 97.3421 %
||T1||/||T2|| : 0.1652
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 | | -0.115045 |
| 7 7 | 1 1 | 89 | | 0.115045 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 83 83 | 13684 | 0.533211 |
| 3 3 7 7 | 1 1 1 1 | 90 90 | 14293 | -0.533211 |
| 1 1 6 6 | 1 1 1 1 | 53 53 | 16285 | -0.276393 |
| 1 1 6 6 | 2 1 1 1 | 54 53 | 16338 | 0.250071 |
| 1 1 7 7 | 1 1 1 1 | 56 56 | 18796 | 0.276393 |
| 1 1 7 7 | 2 1 1 1 | 57 56 | 18852 | -0.250071 |
| 3 3 6 6 | 1 1 1 1 | 30 30 | 20011 | 0.222752 |
| 2 2 7 7 | 1 1 1 1 | 37 37 | 20249 | -0.222752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.032606
Printed all double excitations greater than 0.197324
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2176 %
Double Excitation Contribution : 98.7824 %
||T1||/||T2|| : 0.1110
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 | | -0.075759 |
| 7 7 | 1 1 | 89 | | -0.075759 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 83 83 | 13684 | 0.397354 |
| 3 2 7 6 | 1 1 1 1 | 90 83 | 14286 | 0.439114 |
| 3 3 7 7 | 1 1 1 1 | 90 90 | 14293 | 0.397354 |
| 1 1 6 6 | 1 1 1 1 | 53 53 | 16285 | -0.276790 |
| 1 1 6 6 | 2 1 1 1 | 54 53 | 16338 | 0.239494 |
| 1 1 7 7 | 1 1 1 1 | 56 56 | 18796 | -0.276790 |
| 1 1 7 7 | 2 1 1 1 | 57 56 | 18852 | 0.239494 |
| 3 3 6 6 | 1 1 1 1 | 30 30 | 20011 | 0.273514 |
| 2 2 7 7 | 1 1 1 1 | 37 37 | 20249 | 0.273514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.022069
Printed all double excitations greater than 0.198779
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= 0.542687
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.501142 13.636756
2 0.544875 14.826795
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= 0.544875
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.501054 13.634374
2 0.544790 14.824498
Converged root to diff. 0.000084 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -192.155397007464188
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0645 %
Double Excitation Contribution : 99.9355 %
||T1||/||T2|| : 0.0254
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 | | -0.017629 |
| 7 7 | 1 1 | 89 | | -0.017629 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 83 83 | 13684 | 0.371538 |
| 3 3 7 7 | 1 1 1 1 | 90 90 | 14293 | 0.371538 |
| 2 3 7 6 | 1 1 1 1 | 37 30 | 20242 | 0.817298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.005079
Printed all double excitations greater than 0.199935
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.6964 %
Double Excitation Contribution : 97.3036 %
||T1||/||T2|| : 0.1665
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 | | -0.115876 |
| 7 7 | 1 1 | 89 | | 0.115876 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 83 83 | 13684 | 0.533168 |
| 3 3 7 7 | 1 1 1 1 | 90 90 | 14293 | -0.533168 |
| 1 1 6 6 | 1 1 1 1 | 53 53 | 16285 | -0.276286 |
| 1 1 6 6 | 2 1 1 1 | 54 53 | 16338 | 0.250193 |
| 1 1 7 7 | 1 1 1 1 | 56 56 | 18796 | 0.276286 |
| 1 1 7 7 | 2 1 1 1 | 57 56 | 18852 | -0.250193 |
| 3 3 6 6 | 1 1 1 1 | 30 30 | 20011 | 0.222278 |
| 2 2 7 7 | 1 1 1 1 | 37 37 | 20249 | -0.222278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.032842
Printed all double excitations greater than 0.197285
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.501054
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.502904 13.684705
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.502904
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.502832 13.682749
Converged root to diff. 0.000072 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -192.197355523563914
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0666 %
Double Excitation Contribution : 99.9334 %
||T1||/||T2|| : 0.0258
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 | | -0.017917 |
| 7 7 | 1 1 | 89 | | -0.017917 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 83 83 | 13684 | 0.372390 |
| 3 3 7 7 | 1 1 1 1 | 90 90 | 14293 | 0.372390 |
| 2 3 7 6 | 1 1 1 1 | 37 30 | 20242 | 0.816335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.005161
Printed all double excitations greater than 0.199933
--------------------------
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= 0.698749
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5099832814 13.8773510096
2 0.5146839020 14.0052614038
3 0.5509284565 14.9915259020
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -192.190204016505305
@@ 1 2 -192.185503395870001
@@ 1 3 -192.149258841360592
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3477 %
Double Excitation Contribution (+/-): 0.0037 % / 99.6486 %
||T1||/||T2|| : 0.0591
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 | | -0.041581 |
| 7 7 | 1 1 | 89 | | 0.041581 |
+-----------------------------------------------------------------------------+
| 2 3 7 6 | 1 1 1 1 | 37 30 | (-) 20242 | 0.990609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.011793
Printed all double excitations greater than 0.199652
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.2517 %
Double Excitation Contribution (+/-): 95.6111 % / 0.1372 %
||T1||/||T2|| : 0.2107
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 | | -0.144857 |
| 7 7 | 1 1 | 89 | | -0.144857 |
+-----------------------------------------------------------------------------+
| 3 2 7 6 | 1 1 1 1 | 90 83 | (+) 14286 | 0.973875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.041239
Printed all double excitations greater than 0.195702
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.4220 %
Double Excitation Contribution (+/-): 0.1303 % / 92.4477 %
||T1||/||T2|| : 0.2831
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 | | -0.192228 |
| 7 7 | 1 1 | 89 | | 0.192228 |
+-----------------------------------------------------------------------------+
| 3 2 7 6 | 1 1 1 1 | 90 83 | (-) 14286 | 0.956135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.054487
Printed all double excitations greater than 0.192435
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= 0.550928
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.516716 14.060553
2 0.522787 14.225760
3 0.558400 15.194849
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= 0.558400
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.516392 14.051750
2 0.522400 14.215219
3 0.558043 15.185121
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= 0.558043
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.516408 14.052172
2 0.522418 14.215709
3 0.558059 15.185565
Converged root to diff. -0.000016 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -192.142128052197762
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3540 %
Double Excitation Contribution (+/-): 0.0037 % / 99.6424 %
||T1||/||T2|| : 0.0596
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 | | -0.041957 |
| 7 7 | 1 1 | 89 | | 0.041957 |
+-----------------------------------------------------------------------------+
| 2 3 7 6 | 1 1 1 1 | 37 30 | (-) 20242 | 0.990461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.011899
Printed all double excitations greater than 0.199646
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2157 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.6056 %
Double Excitation Contribution (+/-): 95.2561 % / 0.1384 %
||T1||/||T2|| : 0.2197
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 | | -0.150766 |
| 7 7 | 1 1 | 89 | | -0.150766 |
+-----------------------------------------------------------------------------+
| 3 2 7 6 | 1 1 1 1 | 90 83 | (+) 14286 | 0.971969 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.042921
Printed all double excitations greater than 0.195340
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.9521 %
Double Excitation Contribution (+/-): 0.1316 % / 91.9164 %
||T1||/||T2|| : 0.2939
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 | | -0.198978 |
| 7 7 | 1 1 | 89 | | 0.198978 |
+-----------------------------------------------------------------------------+
| 3 2 7 6 | 1 1 1 1 | 90 83 | (-) 14286 | 0.953295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.056399
Printed all double excitations greater than 0.191883
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= 0.522418
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.517934 14.093693
2 0.524246 14.265459
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= 0.524246
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.517856 14.091589
2 0.524156 14.263018
Converged root to diff. 0.000090 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -192.176031016978442
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0916 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3558 %
Double Excitation Contribution (+/-): 0.0037 % / 99.6405 %
||T1||/||T2|| : 0.0598
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 | | -0.042067 |
| 7 7 | 1 1 | 89 | | 0.042067 |
+-----------------------------------------------------------------------------+
| 2 3 7 6 | 1 1 1 1 | 37 30 | (-) 20242 | 0.990422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.011930
Printed all double excitations greater than 0.199644
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.6970 %
Double Excitation Contribution (+/-): 95.1644 % / 0.1387 %
||T1||/||T2|| : 0.2220
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 | | -0.152255 |
| 7 7 | 1 1 | 89 | | -0.152255 |
+-----------------------------------------------------------------------------+
| 3 2 7 6 | 1 1 1 1 | 90 83 | (+) 14286 | 0.971476 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.043345
Printed all double excitations greater than 0.195247
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.517856
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.518127 14.098953
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.518127
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.518116 14.098643
Converged root to diff. 0.000011 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -192.182071701077774
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3564 %
Double Excitation Contribution (+/-): 0.0037 % / 99.6399 %
||T1||/||T2|| : 0.0598
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 | | -0.042101 |
| 7 7 | 1 1 | 89 | | 0.042101 |
+-----------------------------------------------------------------------------+
| 2 3 7 6 | 1 1 1 1 | 37 30 | (-) 20242 | 0.990417 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.011940
Printed all double excitations greater than 0.199643
*******************************************************************************
--------------------------
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= 0.852126
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2689999179 7.3198601185
2 0.5638030557 15.3418615663
3 0.6682583207 18.1842339169
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -192.431187379957152
@@ 2 2 -192.136384242200705
@@ 2 3 -192.031928977132225
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1110 %
Double Excitation Contribution : 4.8890 %
||T1||/||T2|| : 4.4107
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 | | 0.973478 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.118882 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.090814 |
| 6 1 1 5 | 3 8 1 2 | 3 77 | 14555 | -0.048470 |
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.074378 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | -0.059149 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.195050
Printed all double excitations greater than 0.044222
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0545 %
Double Excitation Contribution : 99.9455 %
||T1||/||T2|| : 0.0233
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 | | 0.022195 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 3 8 2 2 | 10 77 | 14562 | -0.206026 |
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.271175 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | 0.442941 |
| 8 3 1 5 | 1 3 3 2 | 7 48 | 17940 | -0.782092 |
| 8 3 1 5 | 2 3 3 2 | 8 48 | 17941 | 0.234031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.004668
Printed all double excitations greater than 0.199946
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7904 %
Double Excitation Contribution : 99.2096 %
||T1||/||T2|| : 0.0893
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 | | 0.069114 |
| 5 6 | 2 1 | 53 | | 0.055162 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 3 8 1 2 | 3 77 | 14555 | 0.243596 |
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | 0.668348 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | 0.420282 |
| 8 3 1 5 | 1 3 3 2 | 7 48 | 17940 | 0.373863 |
| 8 3 1 5 | 2 3 3 2 | 8 48 | 17941 | 0.329840 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.017781
Printed all double excitations greater than 0.199208
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= 0.668258
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.268762 7.313381
2 0.574163 15.623775
3 0.677759 18.442749
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= 0.677759
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.268772 7.313653
2 0.573665 15.610208
3 0.677300 18.430274
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= 0.677300
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.268771 7.313629
2 0.573688 15.610852
3 0.677322 18.430874
Converged root to diff. -0.000022 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -192.022865134522846
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3136 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2316 %
Double Excitation Contribution : 4.7684 %
||T1||/||T2|| : 4.4689
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 | | 0.974105 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.117950 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.089823 |
| 6 1 1 5 | 3 8 1 2 | 3 77 | 14555 | -0.047166 |
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.072491 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | -0.057069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.195173
Printed all double excitations greater than 0.043673
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0443 %
Double Excitation Contribution : 99.9557 %
||T1||/||T2|| : 0.0210
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 | | 0.004633 |
| 5 6 | 1 1 | 52 | | 0.019803 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 3 8 2 2 | 10 77 | 14562 | -0.207492 |
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.279801 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | 0.433469 |
| 8 3 1 5 | 1 3 3 2 | 7 48 | 17940 | -0.782615 |
| 8 3 1 5 | 2 3 3 2 | 8 48 | 17941 | 0.236959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.004209
Printed all double excitations greater than 0.199956
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.4309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7811 %
Double Excitation Contribution : 99.2189 %
||T1||/||T2|| : 0.0887
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 | | 0.067426 |
| 5 6 | 2 1 | 53 | | 0.056388 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 3 8 1 2 | 3 77 | 14555 | 0.242588 |
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | 0.672388 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | 0.422051 |
| 8 3 1 5 | 1 3 3 2 | 7 48 | 17940 | 0.369651 |
| 8 3 1 5 | 2 3 3 2 | 8 48 | 17941 | 0.326711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.017675
Printed all double excitations greater than 0.199217
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= 0.573688
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.268656 7.310503
2 0.578936 15.753654
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= 0.578936
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.268665 7.310738
2 0.578681 15.746719
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= 0.578681
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.268664 7.310725
2 0.578693 15.747043
Converged root to diff. -0.000012 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -192.121494088763683
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3107 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2918 %
Double Excitation Contribution : 4.7082 %
||T1||/||T2|| : 4.4988
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 | | 0.974418 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | 0.043435 |
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.117451 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.089297 |
| 6 1 1 5 | 3 8 1 2 | 3 77 | 14555 | -0.046527 |
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.071561 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | -0.056073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.195235
Printed all double excitations greater than 0.043397
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0399 %
Double Excitation Contribution : 99.9601 %
||T1||/||T2|| : 0.0200
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 | | 0.004643 |
| 5 6 | 1 1 | 52 | | 0.018680 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 3 8 2 2 | 10 77 | 14562 | -0.208090 |
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.284024 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | 0.428864 |
| 8 3 1 5 | 1 3 3 2 | 7 48 | 17940 | -0.782822 |
| 8 3 1 5 | 2 3 3 2 | 8 48 | 17941 | 0.238299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.003996
Printed all double excitations greater than 0.199960
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.268664
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.268378 7.302943
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.268378
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.268378 7.302932
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -192.431809486829678
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4405 %
Double Excitation Contribution : 4.5595 %
||T1||/||T2|| : 4.5752
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 | | 0.975191 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | 0.043063 |
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.116186 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.087989 |
| 6 1 1 5 | 3 8 1 2 | 3 77 | 14555 | -0.044961 |
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.069196 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | -0.053616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.195387
Printed all double excitations greater than 0.042706
*******************************************************************************
--------------------------
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= 0.754478
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2500983383 6.8055219738
2 0.5268129841 14.3353105160
3 0.5733088958 15.6005286339
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -192.450088959559508
@@ 2 2 -192.173374313801844
@@ 2 3 -192.126878402086447
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6641 %
Double Excitation Contribution (+/-): 0.3419 % / 0.9940 %
||T1||/||T2|| : 8.5938
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 | | 0.989599 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | 0.050691 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | -0.035896 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.046475 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | (+) 14466 | -0.023172 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | 0.032096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.198660
Printed all double excitations greater than 0.023117
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0195 %
Double Excitation Contribution (+/-): 56.8986 % / 43.0818 %
||T1||/||T2|| : 0.0140
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.012924 |
| 5 6 | 2 1 | 53 | | 0.003786 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 3 8 2 2 | 10 77 | (+) 14562 | -0.248843 |
| 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | 0.456550 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | (+) 14466 | 0.708145 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | 0.217677 |
| 8 3 1 5 | 1 3 3 2 | 7 48 | (-) 17940 | -0.341849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.002796
Printed all double excitations greater than 0.199980
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6091 %
Double Excitation Contribution (+/-): 42.0880 % / 57.3029 %
||T1||/||T2|| : 0.0783
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 | | 0.072437 |
| 5 6 | 2 1 | 53 | | 0.026550 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 3 8 2 2 | 10 77 | (+) 14562 | -0.220242 |
| 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | -0.527590 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | (+) 14466 | 0.606968 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | -0.199777 |
| 8 3 1 5 | 1 3 3 2 | 7 48 | (-) 17940 | 0.427879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.015608
Printed all double excitations greater than 0.199390
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= 0.573309
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.249816 6.797829
2 0.535005 14.558222
3 0.582049 15.838366
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= 0.582049
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.249845 6.798620
2 0.534634 14.548126
3 0.581653 15.827594
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= 0.581653
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.249843 6.798583
2 0.534651 14.548584
3 0.581671 15.828083
Converged root to diff. -0.000018 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -192.118515946738256
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6971 %
Double Excitation Contribution (+/-): 0.3321 % / 0.9708 %
||T1||/||T2|| : 8.7037
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 | | 0.989775 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | 0.050227 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | -0.035433 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.046036 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | 0.031194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.198693
Printed all double excitations greater than 0.022829
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0156 %
Double Excitation Contribution (+/-): 55.4780 % / 44.5064 %
||T1||/||T2|| : 0.0125
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 | | 0.002517 |
| 5 6 | 1 1 | 52 | | 0.011404 |
| 5 6 | 2 1 | 53 | | 0.003588 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 3 8 2 2 | 10 77 | (+) 14562 | -0.248353 |
| 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | 0.464230 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | (+) 14466 | 0.698198 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | 0.219209 |
| 8 3 1 5 | 1 3 3 2 | 7 48 | (-) 17940 | -0.348014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.002500
Printed all double excitations greater than 0.199984
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5817 %
Double Excitation Contribution (+/-): 43.4996 % / 55.9187 %
||T1||/||T2|| : 0.0765
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 | | 0.070176 |
| 5 6 | 2 1 | 53 | | 0.027423 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 3 8 2 2 | 10 77 | (+) 14562 | -0.227169 |
| 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | -0.523294 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | (+) 14466 | 0.615788 |
| 8 3 1 5 | 1 3 3 2 | 7 48 | (-) 17940 | 0.421918 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9425
Printed all single excitations greater than 0.015254
Printed all double excitations greater than 0.199417
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= 0.534651
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.249759 6.796290
2 0.536619 14.602156
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= 0.536619
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.249766 6.796472
2 0.536538 14.599948
Converged root to diff. 0.000081 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -192.163649071573758
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7035 %
Double Excitation Contribution (+/-): 0.3301 % / 0.9664 %
||T1||/||T2|| : 8.7252
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 | | 0.989808 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | 0.050128 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | -0.035336 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.045932 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | 0.031032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.198699
Printed all double excitations greater than 0.022773
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5999 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0148 %
Double Excitation Contribution (+/-): 55.1394 % / 44.8458 %
||T1||/||T2|| : 0.0122
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 | | 0.002496 |
| 5 6 | 1 1 | 52 | | 0.011049 |
| 5 6 | 2 1 | 53 | | 0.003539 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 3 8 2 2 | 10 77 | (+) 14562 | -0.248116 |
| 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | 0.466025 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | (+) 14466 | 0.695849 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | 0.219620 |
| 8 3 1 5 | 1 3 3 2 | 7 48 | (-) 17940 | -0.349492 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.002431
Printed all double excitations greater than 0.199985
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.249766
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.249419 6.787026
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.249419
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.249418 6.787000
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -192.450769635595350
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7433 %
Double Excitation Contribution (+/-): 0.3186 % / 0.9380 %
||T1||/||T2|| : 8.8643
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 | | 0.990022 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | 0.049544 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | -0.034773 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.045374 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | 0.029891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.198739
Printed all double excitations greater than 0.022420
*******************************************************************************
--------------------------
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= 0.852126
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2689999179 7.3198601190
2 0.5638030551 15.3418615523
3 0.6682583207 18.1842339152
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -192.431187379942202
@@ 3 2 -192.136384242714769
@@ 3 3 -192.031928977192905
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1110 %
Double Excitation Contribution : 4.8890 %
||T1||/||T2|| : 4.4107
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 | | 0.973478 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.090814 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.118882 |
| 5 1 3 5 | 2 12 1 2 | 26 81 | 14850 | -0.048470 |
| 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | -0.059149 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.074378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.195050
Printed all double excitations greater than 0.044222
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0545 %
Double Excitation Contribution : 99.9455 %
||T1||/||T2|| : 0.0233
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 | | 0.022195 |
+-----------------------------------------------------------------------------+
| 7 1 1 5 | 5 12 3 2 | 19 81 | 14843 | -0.206027 |
| 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | 0.442938 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.271172 |
| 8 1 1 6 | 1 7 3 1 | 7 59 | 18413 | -0.782096 |
| 8 1 1 6 | 2 7 3 1 | 8 59 | 18414 | 0.234030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.004668
Printed all double excitations greater than 0.199946
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7904 %
Double Excitation Contribution : 99.2096 %
||T1||/||T2|| : 0.0893
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 | | 0.069114 |
| 5 7 | 2 1 | 56 | | 0.055162 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 2 12 1 2 | 26 81 | 14850 | 0.243601 |
| 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | 0.420260 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | 0.668371 |
| 8 1 1 6 | 1 7 3 1 | 7 59 | 18413 | 0.373840 |
| 8 1 1 6 | 2 7 3 1 | 8 59 | 18414 | 0.329835 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.017781
Printed all double excitations greater than 0.199208
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= 0.668258
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.268762 7.313381
2 0.574163 15.623775
3 0.677759 18.442749
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= 0.677759
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.268772 7.313653
2 0.573665 15.610208
3 0.677300 18.430274
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= 0.677300
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.268771 7.313629
2 0.573688 15.610852
3 0.677322 18.430874
Converged root to diff. -0.000022 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -192.022865134567610
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3136 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2316 %
Double Excitation Contribution : 4.7684 %
||T1||/||T2|| : 4.4689
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 | | 0.974105 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.089823 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.117950 |
| 5 1 3 5 | 2 12 1 2 | 26 81 | 14850 | -0.047166 |
| 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | -0.057069 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.072491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.195173
Printed all double excitations greater than 0.043673
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0443 %
Double Excitation Contribution : 99.9557 %
||T1||/||T2|| : 0.0210
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 | | 0.004633 |
| 5 7 | 1 1 | 55 | | 0.019803 |
+-----------------------------------------------------------------------------+
| 7 1 1 5 | 5 12 3 2 | 19 81 | 14843 | -0.207492 |
| 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | 0.433469 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.279801 |
| 8 1 1 6 | 1 7 3 1 | 7 59 | 18413 | -0.782615 |
| 8 1 1 6 | 2 7 3 1 | 8 59 | 18414 | 0.236959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.004209
Printed all double excitations greater than 0.199956
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.4309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7811 %
Double Excitation Contribution : 99.2189 %
||T1||/||T2|| : 0.0887
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 | | 0.067426 |
| 5 7 | 2 1 | 56 | | 0.056388 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 2 12 1 2 | 26 81 | 14850 | 0.242593 |
| 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | 0.422031 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | 0.672409 |
| 8 1 1 6 | 1 7 3 1 | 7 59 | 18413 | 0.369631 |
| 8 1 1 6 | 2 7 3 1 | 8 59 | 18414 | 0.326706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.017675
Printed all double excitations greater than 0.199217
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= 0.573688
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.268656 7.310503
2 0.578936 15.753654
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= 0.578936
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.268665 7.310738
2 0.578681 15.746719
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= 0.578681
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.268664 7.310725
2 0.578693 15.747043
Converged root to diff. -0.000012 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -192.121494088776700
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3107 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2918 %
Double Excitation Contribution : 4.7082 %
||T1||/||T2|| : 4.4988
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 | | 0.974418 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | 0.043435 |
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.089297 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.117451 |
| 5 1 3 5 | 2 12 1 2 | 26 81 | 14850 | -0.046527 |
| 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | -0.056073 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.071561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.195235
Printed all double excitations greater than 0.043397
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0399 %
Double Excitation Contribution : 99.9601 %
||T1||/||T2|| : 0.0200
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 | | 0.004643 |
| 5 7 | 1 1 | 55 | | 0.018680 |
+-----------------------------------------------------------------------------+
| 7 1 1 5 | 5 12 3 2 | 19 81 | 14843 | -0.208090 |
| 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | 0.428864 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.284024 |
| 8 1 1 6 | 1 7 3 1 | 7 59 | 18413 | -0.782822 |
| 8 1 1 6 | 2 7 3 1 | 8 59 | 18414 | 0.238299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.003996
Printed all double excitations greater than 0.199960
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.268664
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.268378 7.302943
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.268378
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.268378 7.302932
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -192.431809486829508
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4405 %
Double Excitation Contribution : 4.5595 %
||T1||/||T2|| : 4.5752
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 | | 0.975191 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | 0.043063 |
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.087989 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.116186 |
| 5 1 3 5 | 2 12 1 2 | 26 81 | 14850 | -0.044961 |
| 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | -0.053616 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.069196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.195387
Printed all double excitations greater than 0.042706
*******************************************************************************
--------------------------
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= 0.754478
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2500983404 6.8055220322
2 0.5268129816 14.3353104482
3 0.5733088908 15.6005284974
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -192.450088957413982
@@ 3 2 -192.173374316293319
@@ 3 3 -192.126878407104186
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6641 %
Double Excitation Contribution (+/-): 0.3419 % / 0.9940 %
||T1||/||T2|| : 8.5938
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 | | 0.989599 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | 0.046475 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | 0.050691 |
| 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | 0.035896 |
| 1 1 7 5 | 4 10 1 2 | 59 79 | (-) 14747 | 0.032094 |
| 8 1 1 6 | 1 7 3 1 | 7 59 | (+) 18413 | 0.023172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.198660
Printed all double excitations greater than 0.023117
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0195 %
Double Excitation Contribution (+/-): 56.8986 % / 43.0818 %
||T1||/||T2|| : 0.0140
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | -0.012924 |
| 5 7 | 2 1 | 56 | | -0.003788 |
+-----------------------------------------------------------------------------+
| 1 1 7 5 | 4 10 1 2 | 59 79 | (-) 14747 | -0.217811 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | -0.456414 |
| 8 1 1 6 | 1 7 3 1 | 7 59 | (+) 18413 | 0.708144 |
| 8 1 1 6 | 1 7 3 1 | 7 59 | (-) 18413 | 0.341987 |
| 8 1 1 6 | 2 7 3 1 | 8 59 | (+) 18414 | -0.248845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.002796
Printed all double excitations greater than 0.199980
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6090 %
Double Excitation Contribution (+/-): 42.0880 % / 57.3030 %
||T1||/||T2|| : 0.0783
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 | | -0.072436 |
| 5 7 | 2 1 | 56 | | -0.026550 |
+-----------------------------------------------------------------------------+
| 1 1 7 5 | 4 10 1 2 | 59 79 | (-) 14747 | 0.199648 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | 0.527717 |
| 8 1 1 6 | 1 7 3 1 | 7 59 | (+) 18413 | 0.606969 |
| 8 1 1 6 | 1 7 3 1 | 7 59 | (-) 18413 | -0.427752 |
| 8 1 1 6 | 2 7 3 1 | 8 59 | (+) 18414 | -0.220240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.015608
Printed all double excitations greater than 0.199390
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= 0.573309
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.249816 6.797829
2 0.535005 14.558222
3 0.582049 15.838366
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= 0.582049
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.249845 6.798620
2 0.534634 14.548126
3 0.581653 15.827594
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= 0.581653
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.249843 6.798582
2 0.534651 14.548584
3 0.581671 15.828083
Converged root to diff. -0.000018 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -192.118515950174213
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6971 %
Double Excitation Contribution (+/-): 0.3321 % / 0.9708 %
||T1||/||T2|| : 8.7036
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 | | 0.989775 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | 0.046037 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | 0.050227 |
| 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | 0.035432 |
| 1 1 7 5 | 4 10 1 2 | 59 79 | (-) 14747 | 0.031191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.198693
Printed all double excitations greater than 0.022829
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0156 %
Double Excitation Contribution (+/-): 55.4780 % / 44.5064 %
||T1||/||T2|| : 0.0125
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 | | -0.002517 |
| 5 7 | 1 1 | 55 | | -0.011404 |
| 5 7 | 2 1 | 56 | | -0.003588 |
+-----------------------------------------------------------------------------+
| 1 1 7 5 | 4 10 1 2 | 59 79 | (-) 14747 | -0.219277 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | -0.464163 |
| 8 1 1 6 | 1 7 3 1 | 7 59 | (+) 18413 | 0.698198 |
| 8 1 1 6 | 1 7 3 1 | 7 59 | (-) 18413 | 0.348078 |
| 8 1 1 6 | 2 7 3 1 | 8 59 | (+) 18414 | -0.248353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.002500
Printed all double excitations greater than 0.199984
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5817 %
Double Excitation Contribution (+/-): 43.4997 % / 55.9186 %
||T1||/||T2|| : 0.0765
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 | | -0.070177 |
| 5 7 | 2 1 | 56 | | -0.027423 |
+-----------------------------------------------------------------------------+
| 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | 0.523591 |
| 8 1 1 6 | 1 7 3 1 | 7 59 | (+) 18413 | 0.615789 |
| 8 1 1 6 | 1 7 3 1 | 7 59 | (-) 18413 | -0.421611 |
| 8 1 1 6 | 2 7 3 1 | 8 59 | (+) 18414 | -0.227171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9425
Printed all single excitations greater than 0.015254
Printed all double excitations greater than 0.199417
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= 0.534651
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.249759 6.796290
2 0.536619 14.602156
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= 0.536619
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.249766 6.796471
2 0.536538 14.599948
Converged root to diff. 0.000081 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -192.163649072700252
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7035 %
Double Excitation Contribution (+/-): 0.3301 % / 0.9664 %
||T1||/||T2|| : 8.7252
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 | | 0.989808 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | 0.045933 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | 0.050128 |
| 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | 0.035336 |
| 1 1 7 5 | 4 10 1 2 | 59 79 | (-) 14747 | 0.031031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.198699
Printed all double excitations greater than 0.022773
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5999 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0148 %
Double Excitation Contribution (+/-): 55.1395 % / 44.8458 %
||T1||/||T2|| : 0.0122
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 | | -0.002496 |
| 5 7 | 1 1 | 55 | | -0.011050 |
| 5 7 | 2 1 | 56 | | -0.003539 |
+-----------------------------------------------------------------------------+
| 1 1 7 5 | 4 10 1 2 | 59 79 | (-) 14747 | -0.219636 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | -0.466008 |
| 8 1 1 6 | 1 7 3 1 | 7 59 | (+) 18413 | 0.695850 |
| 8 1 1 6 | 1 7 3 1 | 7 59 | (-) 18413 | 0.349509 |
| 8 1 1 6 | 2 7 3 1 | 8 59 | (+) 18414 | -0.248116 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.002431
Printed all double excitations greater than 0.199985
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.249766
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.249419 6.787026
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.249419
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.249418 6.787000
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -192.450769636384024
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7433 %
Double Excitation Contribution (+/-): 0.3186 % / 0.9380 %
||T1||/||T2|| : 8.8643
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 | | 0.990022 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | 0.045374 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | 0.049544 |
| 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | 0.034773 |
| 1 1 7 5 | 4 10 1 2 | 59 79 | (-) 14747 | 0.029891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.198739
Printed all double excitations greater than 0.022420
*******************************************************************************
--------------------------
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= 0.751975
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5357388645 14.5781960770
2 0.5793787280 15.7656971702
3 0.6186052537 16.8331052318
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -192.164448433401986
@@ 4 2 -192.120808569880836
@@ 4 3 -192.081582044197461
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3797 %
Double Excitation Contribution : 98.6203 %
||T1||/||T2|| : 0.1183
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 | | -0.082884 |
| 7 6 | 1 1 | 30 | | -0.082884 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 4 1 1 | 53 56 | 12502 | -0.408666 |
| 4 1 5 5 | 3 11 2 1 | 29 67 | 16200 | 0.227991 |
| 3 1 6 5 | 7 11 1 1 | 36 67 | 16207 | 0.559599 |
| 7 2 2 6 | 4 1 1 1 | 13 83 | 16872 | 0.559599 |
| 6 2 3 6 | 4 1 1 1 | 20 83 | 16879 | 0.227991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.023492
Printed all double excitations greater than 0.198616
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7657 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.9525 %
Double Excitation Contribution : 97.0475 %
||T1||/||T2|| : 0.1744
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 | | 0.121288 |
| 7 6 | 1 1 | 30 | | -0.121288 |
+-----------------------------------------------------------------------------+
| 4 1 5 5 | 3 11 2 1 | 29 67 | 16200 | 0.488639 |
| 3 1 6 5 | 7 11 1 1 | 36 67 | 16207 | 0.488639 |
| 7 2 2 6 | 4 1 1 1 | 13 83 | 16872 | -0.488639 |
| 6 2 3 6 | 4 1 1 1 | 20 83 | 16879 | -0.488639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.034366
Printed all double excitations greater than 0.197025
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1751 %
Double Excitation Contribution : 98.8249 %
||T1||/||T2|| : 0.1090
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 | | -0.076543 |
| 7 6 | 1 1 | 30 | | -0.076543 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.209353 |
| 4 1 6 6 | 1 4 1 1 | 53 56 | 12502 | 0.334468 |
| 4 1 5 5 | 3 11 2 1 | 29 67 | 16200 | 0.623769 |
| 6 2 3 6 | 4 1 1 1 | 20 83 | 16879 | 0.623769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.021680
Printed all double excitations greater than 0.198821
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= 0.618605
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.541722 14.741011
2 0.585879 15.942574
3 0.624574 16.995515
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= 0.624574
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.541467 14.734065
2 0.585601 15.935023
3 0.624320 16.988600
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= 0.624320
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.541478 14.734362
2 0.585613 15.935345
3 0.624330 16.988894
Converged root to diff. -0.000011 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -192.075856895243135
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4373 %
Double Excitation Contribution : 98.5627 %
||T1||/||T2|| : 0.1208
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 | | -0.084598 |
| 7 6 | 1 1 | 30 | | -0.084598 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 4 1 1 | 53 56 | 12502 | -0.408487 |
| 4 1 5 5 | 3 11 2 1 | 29 67 | 16200 | 0.229109 |
| 3 1 6 5 | 7 11 1 1 | 36 67 | 16207 | 0.558713 |
| 7 2 2 6 | 4 1 1 1 | 13 83 | 16872 | 0.558713 |
| 6 2 3 6 | 4 1 1 1 | 20 83 | 16879 | 0.229109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.023977
Printed all double excitations greater than 0.198558
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.1414 %
Double Excitation Contribution : 96.8586 %
||T1||/||T2|| : 0.1801
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 | | 0.125111 |
| 7 6 | 1 1 | 30 | | -0.125111 |
+-----------------------------------------------------------------------------+
| 4 1 5 5 | 3 11 2 1 | 29 67 | 16200 | 0.488105 |
| 3 1 6 5 | 7 11 1 1 | 36 67 | 16207 | 0.488105 |
| 7 2 2 6 | 4 1 1 1 | 13 83 | 16872 | -0.488105 |
| 6 2 3 6 | 4 1 1 1 | 20 83 | 16879 | -0.488105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.035448
Printed all double excitations greater than 0.196833
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2995 %
Double Excitation Contribution : 98.7005 %
||T1||/||T2|| : 0.1147
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 | | -0.080497 |
| 7 6 | 1 1 | 30 | | -0.080497 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 4 1 1 | 53 56 | 12502 | 0.327685 |
| 4 1 5 5 | 3 11 2 1 | 29 67 | 16200 | 0.628060 |
| 6 2 3 6 | 4 1 1 1 | 20 83 | 16879 | 0.628060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.022799
Printed all double excitations greater than 0.198696
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= 0.585613
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.543114 14.778873
2 0.587385 15.983550
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= 0.587385
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.543040 14.776861
2 0.587304 15.981368
Converged root to diff. 0.000080 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -192.112882812331293
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4520 %
Double Excitation Contribution : 98.5480 %
||T1||/||T2|| : 0.1214
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 | | -0.085031 |
| 7 6 | 1 1 | 30 | | -0.085031 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 4 1 1 | 53 56 | 12502 | -0.408491 |
| 4 1 5 5 | 3 11 2 1 | 29 67 | 16200 | 0.229244 |
| 3 1 6 5 | 7 11 1 1 | 36 67 | 16207 | 0.558512 |
| 7 2 2 6 | 4 1 1 1 | 13 83 | 16872 | 0.558512 |
| 6 2 3 6 | 4 1 1 1 | 20 83 | 16879 | 0.229244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.024100
Printed all double excitations greater than 0.198543
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.1918 %
Double Excitation Contribution : 96.8082 %
||T1||/||T2|| : 0.1816
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 | | 0.126110 |
| 7 6 | 1 1 | 30 | | -0.126110 |
+-----------------------------------------------------------------------------+
| 4 1 5 5 | 3 11 2 1 | 29 67 | 16200 | 0.487960 |
| 3 1 6 5 | 7 11 1 1 | 36 67 | 16207 | 0.487960 |
| 7 2 2 6 | 4 1 1 1 | 13 83 | 16872 | -0.487960 |
| 6 2 3 6 | 4 1 1 1 | 20 83 | 16879 | -0.487960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.035731
Printed all double excitations greater than 0.196782
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.543040
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.544862 14.826439
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.544862
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.544788 14.824429
Converged root to diff. 0.000074 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -192.155399524707292
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4727 %
Double Excitation Contribution : 98.5273 %
||T1||/||T2|| : 0.1223
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 | | -0.085637 |
| 7 6 | 1 1 | 30 | | -0.085637 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 4 1 1 | 53 56 | 12502 | -0.408327 |
| 4 1 5 5 | 3 11 2 1 | 29 67 | 16200 | 0.229723 |
| 3 1 6 5 | 7 11 1 1 | 36 67 | 16207 | 0.558240 |
| 7 2 2 6 | 4 1 1 1 | 13 83 | 16872 | 0.558240 |
| 6 2 3 6 | 4 1 1 1 | 20 83 | 16879 | 0.229723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.024271
Printed all double excitations greater than 0.198522
*******************************************************************************
--------------------------
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= 0.698750
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5016228053 13.6498508840
2 0.5099832785 13.8773509314
3 0.5509284532 14.9915258132
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -192.198564492542829
@@ 4 2 -192.190204019381042
@@ 4 3 -192.149258844626161
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6499 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2109 %
Double Excitation Contribution (+/-): 0.0823 % / 97.7068 %
||T1||/||T2|| : 0.1504
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 | | 0.104847 |
| 7 6 | 1 1 | 30 | | -0.104847 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 4 1 1 | 53 56 | (-) 12502 | -0.444621 |
| 3 1 6 5 | 7 11 1 1 | 36 67 | (-) 16207 | -0.576325 |
| 7 2 2 6 | 4 1 1 1 | 13 83 | (-) 16872 | 0.576325 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9402
Printed all single excitations greater than 0.029738
Printed all double excitations greater than 0.197777
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3477 %
Double Excitation Contribution (+/-): 0.0037 % / 99.6486 %
||T1||/||T2|| : 0.0591
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 | | -0.041581 |
| 7 6 | 1 1 | 30 | | -0.041581 |
+-----------------------------------------------------------------------------+
| 4 1 5 5 | 3 11 2 1 | 29 67 | (-) 16200 | 0.495731 |
| 3 1 6 5 | 7 11 1 1 | 36 67 | (-) 16207 | -0.494878 |
| 7 2 2 6 | 4 1 1 1 | 13 83 | (-) 16872 | -0.494878 |
| 6 2 3 6 | 4 1 1 1 | 20 83 | (-) 16879 | 0.495731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.011793
Printed all double excitations greater than 0.199652
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.4220 %
Double Excitation Contribution (+/-): 0.1303 % / 92.4477 %
||T1||/||T2|| : 0.2831
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 | | -0.192228 |
| 7 6 | 1 1 | 30 | | -0.192228 |
+-----------------------------------------------------------------------------+
| 4 1 5 5 | 3 11 2 1 | 29 67 | (-) 16200 | -0.482976 |
| 3 1 6 5 | 7 11 1 1 | 36 67 | (-) 16207 | -0.473159 |
| 7 2 2 6 | 4 1 1 1 | 13 83 | (-) 16872 | -0.473159 |
| 6 2 3 6 | 4 1 1 1 | 20 83 | (-) 16879 | -0.482976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.054487
Printed all double excitations greater than 0.192435
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= 0.550928
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.508446 13.835517
2 0.516716 14.060553
3 0.558400 15.194849
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= 0.558400
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.508120 13.826655
2 0.516392 14.051750
3 0.558043 15.185121
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= 0.558043
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.508136 13.827077
2 0.516408 14.052172
3 0.558059 15.185565
Converged root to diff. -0.000016 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -192.142128052192930
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2839 %
Double Excitation Contribution (+/-): 0.0837 % / 97.6324 %
||T1||/||T2|| : 0.1529
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 | | 0.106568 |
| 7 6 | 1 1 | 30 | | -0.106568 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 4 1 1 | 53 56 | (-) 12502 | -0.444884 |
| 3 1 6 5 | 7 11 1 1 | 36 67 | (-) 16207 | -0.575286 |
| 7 2 2 6 | 4 1 1 1 | 13 83 | (-) 16872 | 0.575286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9394
Printed all single excitations greater than 0.030225
Printed all double excitations greater than 0.197703
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3540 %
Double Excitation Contribution (+/-): 0.0037 % / 99.6424 %
||T1||/||T2|| : 0.0596
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 | | -0.041957 |
| 7 6 | 1 1 | 30 | | -0.041957 |
+-----------------------------------------------------------------------------+
| 4 1 5 5 | 3 11 2 1 | 29 67 | (-) 16200 | 0.496990 |
| 3 1 6 5 | 7 11 1 1 | 36 67 | (-) 16207 | -0.493471 |
| 7 2 2 6 | 4 1 1 1 | 13 83 | (-) 16872 | -0.493471 |
| 6 2 3 6 | 4 1 1 1 | 20 83 | (-) 16879 | 0.496990 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.011899
Printed all double excitations greater than 0.199646
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.9521 %
Double Excitation Contribution (+/-): 0.1316 % / 91.9164 %
||T1||/||T2|| : 0.2939
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 | | -0.198978 |
| 7 6 | 1 1 | 30 | | -0.198978 |
+-----------------------------------------------------------------------------+
| 4 1 5 5 | 3 11 2 1 | 29 67 | (-) 16200 | -0.480520 |
| 3 1 6 5 | 7 11 1 1 | 36 67 | (-) 16207 | -0.472775 |
| 7 2 2 6 | 4 1 1 1 | 13 83 | (-) 16872 | -0.472775 |
| 6 2 3 6 | 4 1 1 1 | 20 83 | (-) 16879 | -0.480520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.056399
Printed all double excitations greater than 0.191883
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= 0.516408
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.509937 13.876079
2 0.518189 14.100636
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= 0.518189
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.509861 13.874036
2 0.518114 14.098595
Converged root to diff. 0.000075 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -192.182073467061855
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8740 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.3036 %
Double Excitation Contribution (+/-): 0.0839 % / 97.6125 %
||T1||/||T2|| : 0.1536
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 | | 0.107027 |
| 7 6 | 1 1 | 30 | | -0.107027 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 4 1 1 | 53 56 | (-) 12502 | -0.444913 |
| 3 1 6 5 | 7 11 1 1 | 36 67 | (-) 16207 | -0.575063 |
| 7 2 2 6 | 4 1 1 1 | 13 83 | (-) 16872 | 0.575063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9393
Printed all single excitations greater than 0.030355
Printed all double excitations greater than 0.197683
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3576 %
Double Excitation Contribution (+/-): 0.0037 % / 99.6387 %
||T1||/||T2|| : 0.0599
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 | | -0.042171 |
| 7 6 | 1 1 | 30 | | -0.042171 |
+-----------------------------------------------------------------------------+
| 4 1 5 5 | 3 11 2 1 | 29 67 | (-) 16200 | 0.497066 |
| 3 1 6 5 | 7 11 1 1 | 36 67 | (-) 16207 | -0.493343 |
| 7 2 2 6 | 4 1 1 1 | 13 83 | (-) 16872 | -0.493343 |
| 6 2 3 6 | 4 1 1 1 | 20 83 | (-) 16879 | 0.497066 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.011960
Printed all double excitations greater than 0.199642
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.509861
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.510212 13.883586
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.510212
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.510198 13.883185
Converged root to diff. 0.000015 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -192.189989607203472
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.3049 %
Double Excitation Contribution (+/-): 0.0839 % / 97.6112 %
||T1||/||T2|| : 0.1536
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 | | 0.107058 |
| 7 6 | 1 1 | 30 | | -0.107058 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 4 1 1 | 53 56 | (-) 12502 | -0.444916 |
| 3 1 6 5 | 7 11 1 1 | 36 67 | (-) 16207 | -0.575043 |
| 7 2 2 6 | 4 1 1 1 | 13 83 | (-) 16872 | 0.575043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9393
Printed all single excitations greater than 0.030364
Printed all double excitations greater than 0.197682
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20313
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.881138
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2394736002 6.5164081431
2 0.2791982011 7.5973695203
3 0.6474817988 17.6188759973
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -192.460713697665796
@@ 5 2 -192.420989096780460
@@ 5 3 -192.052705499016270
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7955 %
Double Excitation Contribution : 3.2045 %
||T1||/||T2|| : 5.4960
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 | | -0.695196 |
| 3 7 | 1 1 | 90 | | 0.695196 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | 0.037402 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.088316 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | -0.037402 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.088316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.196769
Printed all double excitations greater than 0.035802
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3886 %
Double Excitation Contribution : 3.6114 %
||T1||/||T2|| : 5.1662
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 | | 0.693086 |
| 3 7 | 1 1 | 90 | | 0.693085 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | -0.060714 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | -0.087240 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | -0.060714 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.087240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.196355
Printed all double excitations greater than 0.038008
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0588 %
Double Excitation Contribution : 99.9412 %
||T1||/||T2|| : 0.0242
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 | | -0.016759 |
| 3 7 | 1 1 | 90 | | 0.016759 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 7 2 2 1 | 52 53 | 12708 | -0.575248 |
| 2 5 5 6 | 7 3 2 1 | 52 54 | 12776 | 0.389080 |
| 4 5 6 7 | 3 2 1 1 | 55 56 | 17539 | 0.575248 |
| 4 5 6 7 | 3 3 1 1 | 55 57 | 17607 | -0.389080 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.004848
Printed all double excitations greater than 0.199941
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= 0.647482
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.239224 6.509605
2 0.278637 7.582095
3 0.661556 18.001867
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= 0.661556
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.239236 6.509943
2 0.278664 7.582831
3 0.660779 17.980724
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= 0.660779
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.239235 6.509920
2 0.278662 7.582780
3 0.660823 17.981897
Converged root to diff. -0.000043 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -192.039364712577139
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8373 %
Double Excitation Contribution : 3.1627 %
||T1||/||T2|| : 5.5334
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 | | -0.695347 |
| 3 7 | 1 1 | 90 | | 0.695347 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | 0.037002 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.087697 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | -0.037002 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.087697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.196812
Printed all double excitations greater than 0.035568
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4502 %
Double Excitation Contribution : 3.5498 %
||T1||/||T2|| : 5.2125
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 | | 0.693307 |
| 3 7 | 1 1 | 90 | | 0.693307 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | -0.059842 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | -0.086438 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | -0.059842 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.086438 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.196418
Printed all double excitations greater than 0.037682
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9819 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0510 %
Double Excitation Contribution : 99.9490 %
||T1||/||T2|| : 0.0226
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 | | -0.015569 |
| 3 7 | 1 1 | 90 | | 0.015569 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 7 2 2 1 | 52 53 | 12708 | -0.574128 |
| 2 5 5 6 | 7 3 2 1 | 52 54 | 12776 | 0.390005 |
| 4 5 6 7 | 3 2 1 1 | 55 56 | 17539 | 0.574128 |
| 4 5 6 7 | 3 3 1 1 | 55 57 | 17607 | -0.390005 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.004518
Printed all double excitations greater than 0.199949
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= 0.278662
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238931 6.501652
2 0.278029 7.565552
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= 0.278029
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238931 6.501638
2 0.278028 7.565524
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 -192.422159399875198
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8961 %
Double Excitation Contribution : 3.1039 %
||T1||/||T2|| : 5.5872
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 | | -0.695558 |
| 3 7 | 1 1 | 90 | | 0.695558 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | 0.036446 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.086797 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | -0.036446 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.086797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.196872
Printed all double excitations greater than 0.035236
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5330 %
Double Excitation Contribution : 3.4670 %
||T1||/||T2|| : 5.2767
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 | | 0.693604 |
| 3 7 | 1 1 | 90 | | 0.693604 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | -0.058689 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | -0.085324 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | -0.058689 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.085324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.196502
Printed all double excitations greater than 0.037240
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.238931
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238908 6.501014
Converged root to diff. 0.000023 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -192.461279404685484
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9008 %
Double Excitation Contribution : 3.0992 %
||T1||/||T2|| : 5.5916
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 | | -0.695575 |
| 3 7 | 1 1 | 90 | | 0.695575 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | 0.036403 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.086725 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | -0.036403 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.086725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.196876
Printed all double excitations greater than 0.035209
*******************************************************************************
--------------------------
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= 0.834672
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1956915805 5.3250387838
2 0.2236006173 6.0844823072
3 0.6089024883 16.5690795560
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -192.504495717354928
@@ 5 2 -192.476586680553481
@@ 5 3 -192.091284809544476
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3250 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3311 %
Double Excitation Contribution (+/-): 0.2185 % / 0.4503 %
||T1||/||T2|| : 12.1863
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 | | 0.702651 |
| 3 7 | 1 1 | 90 | | 0.702645 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 83 | (+) 7879 | -0.025007 |
| 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | 0.018907 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | 0.025164 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | 0.018913 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.025153 |
| 2 7 7 6 | 1 1 1 1 | 37 30 | (+) 19652 | 0.025007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.199330
Printed all double excitations greater than 0.016357
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2346 %
Double Excitation Contribution (+/-): 0.1445 % / 0.6209 %
||T1||/||T2|| : 11.3861
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 | | -0.703607 |
| 3 7 | 1 1 | 90 | | 0.703606 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | -0.032523 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.025328 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | 0.032522 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.025326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9968
Printed all single excitations greater than 0.199233
Printed all double excitations greater than 0.017498
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0398 %
Double Excitation Contribution (+/-): 0.0359 % / 99.9243 %
||T1||/||T2|| : 0.0200
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 | | -0.014000 |
| 3 7 | 1 1 | 90 | | 0.013999 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 7 2 2 1 | 52 53 | (-) 12708 | 0.694159 |
| 4 5 6 7 | 3 2 1 1 | 55 56 | (-) 17539 | -0.694157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.003991
Printed all double excitations greater than 0.199960
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= 0.608902
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.195273 5.313653
2 0.223267 6.075395
3 0.621756 16.918849
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= 0.621756
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.195303 5.314458
2 0.223293 6.076107
3 0.621084 16.900543
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= 0.621084
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.195301 5.314415
2 0.223291 6.076070
3 0.621119 16.901505
Converged root to diff. -0.000035 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -192.079068402697828
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3394 %
Double Excitation Contribution (+/-): 0.2150 % / 0.4455 %
||T1||/||T2|| : 12.2629
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 | | 0.702677 |
| 3 7 | 1 1 | 90 | | 0.702676 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 83 | (+) 7879 | -0.024696 |
| 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | 0.018718 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | 0.024969 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | 0.018718 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.024969 |
| 2 7 7 6 | 1 1 1 1 | 37 30 | (+) 19652 | 0.024696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.199338
Printed all double excitations greater than 0.016255
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0761 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2438 %
Double Excitation Contribution (+/-): 0.1430 % / 0.6131 %
||T1||/||T2|| : 11.4563
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 | | -0.703639 |
| 3 7 | 1 1 | 90 | | 0.703640 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | -0.032197 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.025138 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | 0.032197 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.025138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9968
Printed all single excitations greater than 0.199242
Printed all double excitations greater than 0.017392
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0365 %
Double Excitation Contribution (+/-): 0.0370 % / 99.9265 %
||T1||/||T2|| : 0.0191
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 | | -0.013403 |
| 3 7 | 1 1 | 90 | | 0.013403 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 7 2 2 1 | 52 53 | (-) 12708 | 0.693571 |
| 4 5 6 7 | 3 2 1 1 | 55 56 | (-) 17539 | -0.693570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.003823
Printed all double excitations greater than 0.199963
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= 0.223291
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.194748 5.299370
2 0.222849 6.064029
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= 0.222849
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.194748 5.299350
2 0.222848 6.064010
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 -192.477339018719221
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3509 %
Double Excitation Contribution (+/-): 0.2101 % / 0.4389 %
||T1||/||T2|| : 12.3722
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 | | 0.702716 |
| 3 7 | 1 1 | 90 | | 0.702716 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 83 | (+) 7879 | -0.024250 |
| 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | 0.018457 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | 0.024699 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | 0.018457 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.024699 |
| 2 7 7 6 | 1 1 1 1 | 37 30 | (+) 19652 | 0.024250 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.199350
Printed all double excitations greater than 0.016113
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2570 %
Double Excitation Contribution (+/-): 0.1411 % / 0.6019 %
||T1||/||T2|| : 11.5581
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 | | -0.703687 |
| 3 7 | 1 1 | 90 | | 0.703687 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | -0.031717 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.024859 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | 0.031717 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.024859 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9968
Printed all single excitations greater than 0.199256
Printed all double excitations greater than 0.017240
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.194748
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.194700 5.298067
Converged root to diff. 0.000047 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -192.505486894079667
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2981 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3509 %
Double Excitation Contribution (+/-): 0.2101 % / 0.4389 %
||T1||/||T2|| : 12.3722
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 | | 0.702716 |
| 3 7 | 1 1 | 90 | | 0.702716 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 83 | (+) 7879 | -0.024250 |
| 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | 0.018457 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | 0.024699 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | 0.018457 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.024699 |
| 2 7 7 6 | 1 1 1 1 | 37 30 | (+) 19652 | 0.024250 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.199350
Printed all double excitations greater than 0.016113
*******************************************************************************
--------------------------
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= 0.749182
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3193554136 8.6901028594
2 0.4121779484 11.2159325168
3 0.5478159471 14.9068302124
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -192.380831884245083
@@ 6 2 -192.288009349459202
@@ 6 3 -192.152371350780385
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3367 %
Double Excitation Contribution : 4.6633 %
||T1||/||T2|| : 4.5215
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 | | 0.950999 |
| 1 6 | 2 1 | 54 | | -0.216783 |
+-----------------------------------------------------------------------------+
| 7 5 3 6 | 7 13 1 1 | 56 64 | 6104 | -0.067032 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.110196 |
| 1 5 5 6 | 5 8 1 1 | 61 59 | 5629 | 0.043500 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.085908 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | -0.060996 |
| 8 7 1 5 | 3 4 2 2 | 6 48 | 17939 | -0.047719 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.195281
Printed all double excitations greater than 0.043189
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2159 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5236 %
Double Excitation Contribution : 6.4764 %
||T1||/||T2|| : 3.8001
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 54 | | 0.946792 |
+-----------------------------------------------------------------------------+
| 7 5 3 6 | 7 13 1 1 | 56 64 | 6104 | -0.132985 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.132252 |
| 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | -0.100784 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | -0.074108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.193415
Printed all double excitations greater than 0.050898
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7109 %
Double Excitation Contribution : 99.2891 %
||T1||/||T2|| : 0.0846
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 | | 0.075771 |
| 1 6 | 2 1 | 54 | | -0.034980 |
+-----------------------------------------------------------------------------+
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | 0.604495 |
| 8 7 1 5 | 3 4 2 2 | 6 48 | 17939 | 0.758853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.016863
Printed all double excitations greater than 0.199288
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= 0.547816
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.319415 8.691711
2 0.412624 11.228081
3 0.560335 15.247504
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= 0.560335
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.319411 8.691606
2 0.412601 11.227456
3 0.559617 15.227957
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= 0.559617
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.319411 8.691604
2 0.412601 11.227455
3 0.559656 15.229004
Converged root to diff. -0.000038 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -192.140531691093969
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6916 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5219 %
Double Excitation Contribution : 4.4781 %
||T1||/||T2|| : 4.6185
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 | | 0.951347 |
| 1 6 | 2 1 | 54 | | -0.219487 |
+-----------------------------------------------------------------------------+
| 7 5 3 6 | 7 13 1 1 | 56 64 | 6104 | -0.063526 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.105324 |
| 1 5 5 6 | 5 8 1 1 | 61 59 | 5629 | 0.043157 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.085659 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | -0.060582 |
| 8 7 1 5 | 3 4 2 2 | 6 48 | 17939 | -0.045819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.195471
Printed all double excitations greater than 0.042323
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9465 %
Double Excitation Contribution : 6.0535 %
||T1||/||T2|| : 3.9395
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 | | 0.193876 |
| 1 6 | 2 1 | 54 | | 0.947970 |
+-----------------------------------------------------------------------------+
| 7 5 3 6 | 7 13 1 1 | 56 64 | 6104 | -0.123747 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.125484 |
| 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | -0.100263 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | -0.073734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.193852
Printed all double excitations greater than 0.049208
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6531 %
Double Excitation Contribution : 99.3469 %
||T1||/||T2|| : 0.0811
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 | | 0.076157 |
| 1 6 | 2 1 | 54 | | -0.024506 |
+-----------------------------------------------------------------------------+
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | 0.615007 |
| 8 7 1 5 | 3 4 2 2 | 6 48 | 17939 | 0.750257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.016163
Printed all double excitations greater than 0.199346
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= 0.412601
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.319445 8.692552
2 0.412843 11.234027
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= 0.412843
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.319445 8.692553
2 0.412843 11.234026
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -192.287344442939741
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6926 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6363 %
Double Excitation Contribution : 4.3637 %
||T1||/||T2|| : 4.6815
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 | | 0.951554 |
| 1 6 | 2 1 | 54 | | -0.221182 |
+-----------------------------------------------------------------------------+
| 7 5 3 6 | 7 13 1 1 | 56 64 | 6104 | -0.061334 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.102244 |
| 1 5 5 6 | 5 8 1 1 | 61 59 | 5629 | 0.042929 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.085461 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | -0.060293 |
| 8 7 1 5 | 3 4 2 2 | 6 48 | 17939 | -0.044610 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.195588
Printed all double excitations greater than 0.041779
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1985 %
Double Excitation Contribution : 5.8015 %
||T1||/||T2|| : 4.0295
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 | | 0.197042 |
| 1 6 | 2 1 | 54 | | 0.948640 |
+-----------------------------------------------------------------------------+
| 7 5 3 6 | 7 13 1 1 | 56 64 | 6104 | -0.118105 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.121182 |
| 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | -0.099887 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | -0.073443 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.194112
Printed all double excitations greater than 0.048173
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.319445
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.319464 8.693054
Converged root to diff. -0.000018 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -192.380723422880777
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6989 %
Double Excitation Contribution : 4.3011 %
||T1||/||T2|| : 4.7170
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 | | 0.951667 |
| 1 6 | 2 1 | 54 | | -0.222103 |
+-----------------------------------------------------------------------------+
| 7 5 3 6 | 7 13 1 1 | 56 64 | 6104 | -0.060153 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.100532 |
| 1 5 5 6 | 5 8 1 1 | 61 59 | 5629 | 0.042785 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.085349 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | -0.060125 |
| 8 7 1 5 | 3 4 2 2 | 6 48 | 17939 | -0.043895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.195652
Printed all double excitations greater than 0.041478
*******************************************************************************
--------------------------
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= 0.724623
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2925228174 7.9599507747
2 0.4045786359 11.0091447059
3 0.5296203793 14.4117036276
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -192.407664480451331
@@ 6 2 -192.295608661912524
@@ 6 3 -192.170566918523519
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9900 %
Double Excitation Contribution (+/-): 0.2132 % / 0.7969 %
||T1||/||T2|| : 9.8998
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 | | 0.973892 |
+-----------------------------------------------------------------------------+
| 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | -0.037651 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.038042 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | (+) 11557 | -0.023246 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | 0.031846 |
| 8 7 1 5 | 3 4 2 2 | 6 48 | (-) 17939 | 0.024701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.198987
Printed all double excitations greater than 0.020100
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0091 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7259 %
Double Excitation Contribution (+/-): 0.6946 % / 1.5795 %
||T1||/||T2|| : 6.5554
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 54 | | 0.971324 |
+-----------------------------------------------------------------------------+
| 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | -0.072448 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.062304 |
| 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | 0.043501 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | (-) 11652 | 0.038454 |
| 8 7 1 5 | 3 4 2 2 | 6 48 | (+) 17939 | 0.070088 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.197713
Printed all double excitations greater than 0.030160
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4518 %
Double Excitation Contribution (+/-): 20.7947 % / 77.7535 %
||T1||/||T2|| : 0.1214
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 | | 0.104954 |
| 1 6 | 2 1 | 54 | | 0.058091 |
+-----------------------------------------------------------------------------+
| 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.460493 |
| 8 7 1 5 | 3 4 2 2 | 6 48 | (+) 17939 | -0.450794 |
| 8 7 1 5 | 3 4 2 2 | 6 48 | (-) 17939 | -0.713164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.024098
Printed all double excitations greater than 0.198543
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= 0.529620
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.292451 7.958005
2 0.404986 11.020229
3 0.540764 14.714924
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= 0.540764
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.292464 7.958342
2 0.404967 11.019713
3 0.540172 14.698824
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= 0.540172
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.292463 7.958319
2 0.404966 11.019685
3 0.540203 14.699683
Converged root to diff. -0.000032 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -192.159983886666595
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0201 %
Double Excitation Contribution (+/-): 0.2089 % / 0.7710 %
||T1||/||T2|| : 10.0522
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 | | 0.973809 |
+-----------------------------------------------------------------------------+
| 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | -0.035797 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.037748 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | (+) 11557 | -0.022992 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | 0.031699 |
| 8 7 1 5 | 3 4 2 2 | 6 48 | (-) 17939 | 0.023470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
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 : 11.0197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9212 %
Double Excitation Contribution (+/-): 0.6165 % / 1.4624 %
||T1||/||T2|| : 6.8633
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 54 | | 0.971757 |
+-----------------------------------------------------------------------------+
| 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | -0.067584 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.058825 |
| 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | 0.043303 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | (-) 11652 | 0.038226 |
| 8 7 1 5 | 3 4 2 2 | 6 48 | (+) 17939 | 0.064414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.197910
Printed all double excitations greater than 0.028836
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6997 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2046 %
Double Excitation Contribution (+/-): 19.3312 % / 79.4641 %
||T1||/||T2|| : 0.1104
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 | | 0.098397 |
| 1 6 | 2 1 | 54 | | 0.047372 |
+-----------------------------------------------------------------------------+
| 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.463656 |
| 8 7 1 5 | 3 4 2 2 | 6 48 | (+) 17939 | -0.434416 |
| 8 7 1 5 | 3 4 2 2 | 6 48 | (-) 17939 | -0.721133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.021951
Printed all double excitations greater than 0.198792
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= 0.404966
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.292412 7.956927
2 0.405180 11.025501
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= 0.405180
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.292412 7.956935
2 0.405180 11.025511
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 -192.295007205948167
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0371 %
Double Excitation Contribution (+/-): 0.2063 % / 0.7566 %
||T1||/||T2|| : 10.1416
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 | | 0.973751 |
+-----------------------------------------------------------------------------+
| 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | -0.034739 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.037568 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | (+) 11557 | -0.022836 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | 0.031598 |
| 8 7 1 5 | 3 4 2 2 | 6 48 | (-) 17939 | 0.022785 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.199035
Printed all double excitations greater than 0.019625
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0255 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0295 %
Double Excitation Contribution (+/-): 0.5760 % / 1.3945 %
||T1||/||T2|| : 7.0533
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 54 | | 0.971980 |
+-----------------------------------------------------------------------------+
| 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | -0.064686 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.056636 |
| 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | 0.043168 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | (-) 11652 | 0.038077 |
| 8 7 1 5 | 3 4 2 2 | 6 48 | (+) 17939 | 0.061299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.198020
Printed all double excitations greater than 0.028075
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.292412
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.292376 7.955943
Converged root to diff. 0.000036 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -192.407811758757816
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0496 %
Double Excitation Contribution (+/-): 0.2045 % / 0.7459 %
||T1||/||T2|| : 10.2085
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 | | 0.973745 |
+-----------------------------------------------------------------------------+
| 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | -0.033939 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.037450 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | (+) 11557 | -0.022734 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | 0.031555 |
| 8 7 1 5 | 3 4 2 2 | 6 48 | (-) 17939 | 0.022231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.199047
Printed all double excitations greater than 0.019498
*******************************************************************************
--------------------------
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= 0.749182
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3193554136 8.6901028594
2 0.4121779484 11.2159325168
3 0.5478159471 14.9068302122
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -192.380831884245111
@@ 7 2 -192.288009349459230
@@ 7 3 -192.152371350787377
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3367 %
Double Excitation Contribution : 4.6633 %
||T1||/||T2|| : 4.5215
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 | | 0.950999 |
| 1 7 | 2 1 | 57 | | -0.216783 |
+-----------------------------------------------------------------------------+
| 1 5 5 7 | 7 5 1 1 | 63 59 | 5631 | -0.067032 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.110196 |
| 1 5 5 7 | 4 10 1 1 | 60 64 | 6108 | 0.043500 |
| 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | -0.060996 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.085908 |
| 8 5 1 6 | 3 8 2 1 | 6 59 | 18412 | -0.047719 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.195281
Printed all double excitations greater than 0.043189
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2159 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5236 %
Double Excitation Contribution : 6.4764 %
||T1||/||T2|| : 3.8001
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 57 | | 0.946792 |
+-----------------------------------------------------------------------------+
| 1 5 5 7 | 7 5 1 1 | 63 59 | 5631 | -0.132985 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.132252 |
| 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | -0.074108 |
| 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | -0.100784 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.193415
Printed all double excitations greater than 0.050898
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7109 %
Double Excitation Contribution : 99.2891 %
||T1||/||T2|| : 0.0846
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 | | 0.075771 |
| 1 7 | 2 1 | 57 | | -0.034980 |
+-----------------------------------------------------------------------------+
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | 0.604495 |
| 8 5 1 6 | 3 8 2 1 | 6 59 | 18412 | 0.758853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.016863
Printed all double excitations greater than 0.199288
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= 0.547816
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.319415 8.691711
2 0.412624 11.228081
3 0.560335 15.247504
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= 0.560335
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.319411 8.691606
2 0.412601 11.227456
3 0.559617 15.227957
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= 0.559617
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.319411 8.691604
2 0.412601 11.227455
3 0.559656 15.229004
Converged root to diff. -0.000038 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -192.140531691093940
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6916 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5219 %
Double Excitation Contribution : 4.4781 %
||T1||/||T2|| : 4.6185
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 | | 0.951347 |
| 1 7 | 2 1 | 57 | | -0.219487 |
+-----------------------------------------------------------------------------+
| 1 5 5 7 | 7 5 1 1 | 63 59 | 5631 | -0.063526 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.105324 |
| 1 5 5 7 | 4 10 1 1 | 60 64 | 6108 | 0.043157 |
| 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | -0.060582 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.085659 |
| 8 5 1 6 | 3 8 2 1 | 6 59 | 18412 | -0.045819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.195471
Printed all double excitations greater than 0.042323
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9465 %
Double Excitation Contribution : 6.0535 %
||T1||/||T2|| : 3.9395
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 | | 0.193876 |
| 1 7 | 2 1 | 57 | | 0.947970 |
+-----------------------------------------------------------------------------+
| 1 5 5 7 | 7 5 1 1 | 63 59 | 5631 | -0.123747 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.125484 |
| 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | -0.073734 |
| 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | -0.100263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.193852
Printed all double excitations greater than 0.049208
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6531 %
Double Excitation Contribution : 99.3469 %
||T1||/||T2|| : 0.0811
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 | | 0.076157 |
| 1 7 | 2 1 | 57 | | -0.024506 |
+-----------------------------------------------------------------------------+
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | 0.615007 |
| 8 5 1 6 | 3 8 2 1 | 6 59 | 18412 | 0.750257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.016163
Printed all double excitations greater than 0.199346
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= 0.412601
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.319445 8.692552
2 0.412843 11.234027
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= 0.412843
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.319445 8.692553
2 0.412843 11.234026
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -192.287344442939741
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6926 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6363 %
Double Excitation Contribution : 4.3637 %
||T1||/||T2|| : 4.6815
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 | | 0.951554 |
| 1 7 | 2 1 | 57 | | -0.221182 |
+-----------------------------------------------------------------------------+
| 1 5 5 7 | 7 5 1 1 | 63 59 | 5631 | -0.061334 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.102244 |
| 1 5 5 7 | 4 10 1 1 | 60 64 | 6108 | 0.042929 |
| 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | -0.060293 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.085461 |
| 8 5 1 6 | 3 8 2 1 | 6 59 | 18412 | -0.044610 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.195588
Printed all double excitations greater than 0.041779
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1985 %
Double Excitation Contribution : 5.8015 %
||T1||/||T2|| : 4.0295
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 | | 0.197042 |
| 1 7 | 2 1 | 57 | | 0.948640 |
+-----------------------------------------------------------------------------+
| 1 5 5 7 | 7 5 1 1 | 63 59 | 5631 | -0.118105 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.121182 |
| 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | -0.073443 |
| 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | -0.099887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.194112
Printed all double excitations greater than 0.048173
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.319445
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.319464 8.693054
Converged root to diff. -0.000018 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -192.380723422880777
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6989 %
Double Excitation Contribution : 4.3011 %
||T1||/||T2|| : 4.7170
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 | | 0.951667 |
| 1 7 | 2 1 | 57 | | -0.222103 |
+-----------------------------------------------------------------------------+
| 1 5 5 7 | 7 5 1 1 | 63 59 | 5631 | -0.060153 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.100532 |
| 1 5 5 7 | 4 10 1 1 | 60 64 | 6108 | 0.042785 |
| 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | -0.060125 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.085349 |
| 8 5 1 6 | 3 8 2 1 | 6 59 | 18412 | -0.043895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.195652
Printed all double excitations greater than 0.041478
*******************************************************************************
--------------------------
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= 0.724623
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2925228174 7.9599507757
2 0.4045786359 11.0091447058
3 0.5296203793 14.4117036275
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -192.407664480416344
@@ 7 2 -192.295608661917527
@@ 7 3 -192.170566918527868
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9900 %
Double Excitation Contribution (+/-): 0.2132 % / 0.7969 %
||T1||/||T2|| : 9.8998
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 | | 0.973892 |
+-----------------------------------------------------------------------------+
| 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.037650 |
| 5 7 2 6 | 8 5 1 1 | 29 34 | (+) 8801 | 0.023246 |
| 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | 0.031846 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.038042 |
| 8 5 1 6 | 3 8 2 1 | 6 59 | (-) 18412 | 0.024701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.198987
Printed all double excitations greater than 0.020100
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0091 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7259 %
Double Excitation Contribution (+/-): 0.6946 % / 1.5795 %
||T1||/||T2|| : 6.5554
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 57 | | 0.971324 |
+-----------------------------------------------------------------------------+
| 1 5 5 7 | 7 5 1 1 | 63 59 | (+) 5631 | -0.070088 |
| 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.072448 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.062304 |
| 5 5 3 5 | 6 13 1 2 | 30 80 | (-) 14854 | 0.038454 |
| 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | 0.043501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.197713
Printed all double excitations greater than 0.030160
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4518 %
Double Excitation Contribution (+/-): 20.7947 % / 77.7535 %
||T1||/||T2|| : 0.1214
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 | | 0.104954 |
| 1 7 | 2 1 | 57 | | 0.058091 |
+-----------------------------------------------------------------------------+
| 1 5 5 7 | 7 5 1 1 | 63 59 | (+) 5631 | 0.450794 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.460468 |
| 8 5 1 6 | 3 8 2 1 | 6 59 | (-) 18412 | -0.713189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.024098
Printed all double excitations greater than 0.198543
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= 0.529620
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.292451 7.958005
2 0.404986 11.020229
3 0.540764 14.714924
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= 0.540764
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.292464 7.958342
2 0.404967 11.019713
3 0.540172 14.698824
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= 0.540172
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.292463 7.958319
2 0.404966 11.019685
3 0.540203 14.699683
Converged root to diff. -0.000032 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -192.159983886682113
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0201 %
Double Excitation Contribution (+/-): 0.2089 % / 0.7710 %
||T1||/||T2|| : 10.0522
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 | | 0.973809 |
+-----------------------------------------------------------------------------+
| 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.035797 |
| 5 7 2 6 | 8 5 1 1 | 29 34 | (+) 8801 | 0.022992 |
| 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | 0.031699 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.037748 |
| 8 5 1 6 | 3 8 2 1 | 6 59 | (-) 18412 | 0.023470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
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 : 11.0197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9212 %
Double Excitation Contribution (+/-): 0.6165 % / 1.4624 %
||T1||/||T2|| : 6.8633
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 57 | | 0.971757 |
+-----------------------------------------------------------------------------+
| 1 5 5 7 | 7 5 1 1 | 63 59 | (+) 5631 | -0.064414 |
| 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.067585 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.058824 |
| 5 5 3 5 | 6 13 1 2 | 30 80 | (-) 14854 | 0.038226 |
| 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | 0.043303 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.197910
Printed all double excitations greater than 0.028836
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6997 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2046 %
Double Excitation Contribution (+/-): 19.3312 % / 79.4641 %
||T1||/||T2|| : 0.1104
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 | | 0.098397 |
| 1 7 | 2 1 | 57 | | 0.047372 |
+-----------------------------------------------------------------------------+
| 1 5 5 7 | 7 5 1 1 | 63 59 | (+) 5631 | 0.434416 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.463647 |
| 8 5 1 6 | 3 8 2 1 | 6 59 | (-) 18412 | -0.721142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.021951
Printed all double excitations greater than 0.198792
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= 0.404966
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.292412 7.956927
2 0.405180 11.025501
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= 0.405180
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.292412 7.956935
2 0.405180 11.025511
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 -192.295007205660596
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0371 %
Double Excitation Contribution (+/-): 0.2063 % / 0.7566 %
||T1||/||T2|| : 10.1416
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 | | 0.973751 |
+-----------------------------------------------------------------------------+
| 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.034739 |
| 5 7 2 6 | 8 5 1 1 | 29 34 | (+) 8801 | 0.022836 |
| 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | 0.031598 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.037568 |
| 8 5 1 6 | 3 8 2 1 | 6 59 | (-) 18412 | 0.022785 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.199035
Printed all double excitations greater than 0.019625
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0255 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0295 %
Double Excitation Contribution (+/-): 0.5760 % / 1.3945 %
||T1||/||T2|| : 7.0533
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 57 | | 0.971980 |
+-----------------------------------------------------------------------------+
| 1 5 5 7 | 7 5 1 1 | 63 59 | (+) 5631 | -0.061299 |
| 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.064686 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.056636 |
| 5 5 3 5 | 6 13 1 2 | 30 80 | (-) 14854 | 0.038077 |
| 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | 0.043168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.198020
Printed all double excitations greater than 0.028075
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.292412
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.292376 7.955943
Converged root to diff. 0.000036 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -192.407811758715098
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0496 %
Double Excitation Contribution (+/-): 0.2045 % / 0.7459 %
||T1||/||T2|| : 10.2085
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 | | 0.973745 |
+-----------------------------------------------------------------------------+
| 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.033939 |
| 5 7 2 6 | 8 5 1 1 | 29 34 | (+) 8801 | 0.022734 |
| 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | 0.031555 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.037450 |
| 8 5 1 6 | 3 8 2 1 | 6 59 | (-) 18412 | 0.022231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.199047
Printed all double excitations greater than 0.019498
*******************************************************************************
--------------------------
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= 0.841828
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2394274473 6.5151522577
2 0.2448115354 6.6616607493
3 0.6143628343 16.7176631280
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -192.460759850605172
@@ 8 2 -192.455375762443936
@@ 8 3 -192.085824463578064
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5152 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8034 %
Double Excitation Contribution : 3.1966 %
||T1||/||T2|| : 5.5031
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 | | 0.695225 |
| 3 6 | 1 1 | 30 | | 0.695225 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | -0.057736 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.067791 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.057736 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.067791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.196777
Printed all double excitations greater than 0.035758
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6617 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1139 %
Double Excitation Contribution : 2.8861 %
||T1||/||T2|| : 5.8008
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 | | 0.696274 |
| 3 6 | 1 1 | 30 | | -0.696274 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | 0.053375 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | 0.068357 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.053375 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.068357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.197093
Printed all double excitations greater than 0.033977
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1151 %
Double Excitation Contribution : 99.8849 %
||T1||/||T2|| : 0.0339
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 | | -0.023842 |
| 3 6 | 1 1 | 30 | | 0.023842 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 3 2 1 1 | 55 53 | 7719 | 0.695065 |
| 3 5 5 6 | 7 5 2 1 | 52 56 | 12544 | -0.695065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.006785
Printed all double excitations greater than 0.199885
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= 0.614363
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.239193 6.508767
2 0.244554 6.654654
3 0.630443 17.155222
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= 0.630443
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.239206 6.509131
2 0.244569 6.655068
3 0.629404 17.126941
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= 0.629404
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.239205 6.509100
2 0.244568 6.655034
3 0.629471 17.128775
Converged root to diff. -0.000067 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -192.070716363094959
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5091 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8428 %
Double Excitation Contribution : 3.1572 %
||T1||/||T2|| : 5.5384
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 | | 0.695366 |
| 3 6 | 1 1 | 30 | | 0.695366 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | -0.057285 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.067281 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.057285 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.067281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.196818
Printed all double excitations greater than 0.035537
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1472 %
Double Excitation Contribution : 2.8528 %
||T1||/||T2|| : 5.8355
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 | | 0.696393 |
| 3 6 | 1 1 | 30 | | -0.696393 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | 0.052903 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | 0.067828 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.052903 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.067828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.197127
Printed all double excitations greater than 0.033781
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1044 %
Double Excitation Contribution : 99.8956 %
||T1||/||T2|| : 0.0323
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 | | -0.022701 |
| 3 6 | 1 1 | 30 | | 0.022701 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 3 2 1 1 | 55 53 | 7719 | 0.694167 |
| 3 5 5 6 | 7 5 2 1 | 52 56 | 12544 | -0.694167 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.006464
Printed all double excitations greater than 0.199896
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= 0.244568
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238909 6.501051
2 0.244242 6.646157
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= 0.244242
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238909 6.501044
2 0.244241 6.646149
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -192.455945801137915
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9006 %
Double Excitation Contribution : 3.0994 %
||T1||/||T2|| : 5.5915
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 | | 0.695574 |
| 3 6 | 1 1 | 30 | | 0.695574 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | -0.056600 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.066529 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.056600 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.066529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.196876
Printed all double excitations greater than 0.035210
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1965 %
Double Excitation Contribution : 2.8035 %
||T1||/||T2|| : 5.8881
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 | | 0.696571 |
| 3 6 | 1 1 | 30 | | -0.696571 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | 0.052202 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | 0.067042 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.052202 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.067042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.197177
Printed all double excitations greater than 0.033487
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.238909
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238905 6.500929
Converged root to diff. 0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -192.461282560981601
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9006 %
Double Excitation Contribution : 3.0994 %
||T1||/||T2|| : 5.5915
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 | | 0.695574 |
| 3 6 | 1 1 | 30 | | 0.695574 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | -0.056600 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.066529 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.056600 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.066529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.196876
Printed all double excitations greater than 0.035210
*******************************************************************************
--------------------------
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= 0.802632
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2235491297 6.0830812582
2 0.2464790057 6.7070349245
3 0.5902890008 16.0625807962
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -192.476638168157081
@@ 8 2 -192.453708292134792
@@ 8 3 -192.109898297043884
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2360 %
Double Excitation Contribution (+/-): 0.1442 % / 0.6198 %
||T1||/||T2|| : 11.3968
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 | | 0.703611 |
| 3 6 | 1 1 | 30 | | 0.703611 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.027712 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.030066 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.027712 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.030066 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9967
Printed all single excitations greater than 0.199235
Printed all double excitations greater than 0.017482
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1063 %
Double Excitation Contribution (+/-): 0.1671 % / 0.7266 %
||T1||/||T2|| : 10.5306
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 | | -0.703398 |
| 3 6 | 1 1 | 30 | | 0.703398 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.029738 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.030006 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | -0.029738 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.030006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9965
Printed all single excitations greater than 0.199104
Printed all double excitations greater than 0.018907
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2362 %
Double Excitation Contribution (+/-): 92.5240 % / 7.2398 %
||T1||/||T2|| : 0.0487
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 | | -0.034212 |
| 3 6 | 1 1 | 30 | | 0.034212 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 3 2 1 1 | 55 53 | (+) 7719 | 0.948058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9493
Printed all single excitations greater than 0.009720
Printed all double excitations greater than 0.199764
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= 0.590289
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223243 6.074746
2 0.246257 6.700981
3 0.603827 16.430972
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= 0.603827
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223270 6.075487
2 0.246281 6.701650
3 0.603031 16.409318
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= 0.603031
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223268 6.075443
2 0.246280 6.701610
3 0.603078 16.410596
Converged root to diff. -0.000047 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -192.097108965500922
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0754 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2446 %
Double Excitation Contribution (+/-): 0.1429 % / 0.6125 %
||T1||/||T2|| : 11.4618
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 | | 0.703642 |
| 3 6 | 1 1 | 30 | | 0.703642 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.027461 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.029826 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.027461 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.029826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9968
Printed all single excitations greater than 0.199243
Printed all double excitations greater than 0.017383
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1193 %
Double Excitation Contribution (+/-): 0.1648 % / 0.7159 %
||T1||/||T2|| : 10.6088
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 | | -0.703445 |
| 3 6 | 1 1 | 30 | | 0.703445 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.029501 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.029757 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | -0.029501 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.029757 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9966
Printed all single excitations greater than 0.199117
Printed all double excitations greater than 0.018769
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4106 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2172 %
Double Excitation Contribution (+/-): 92.0309 % / 7.7519 %
||T1||/||T2|| : 0.0467
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 | | -0.032797 |
| 3 6 | 1 1 | 30 | | 0.032797 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 3 2 1 1 | 55 53 | (+) 7719 | 0.944815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9460
Printed all single excitations greater than 0.009321
Printed all double excitations greater than 0.199783
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= 0.246280
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222870 6.064607
2 0.245981 6.693491
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= 0.245981
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222870 6.064594
2 0.245981 6.693480
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -192.454206441921087
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0646 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2563 %
Double Excitation Contribution (+/-): 0.1412 % / 0.6025 %
||T1||/||T2|| : 11.5528
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 | | 0.703685 |
| 3 6 | 1 1 | 30 | | 0.703685 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.027119 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.029495 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.027119 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.029495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9968
Printed all single excitations greater than 0.199255
Printed all double excitations greater than 0.017247
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6935 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1364 %
Double Excitation Contribution (+/-): 0.1617 % / 0.7018 %
||T1||/||T2|| : 10.7143
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 | | -0.703506 |
| 3 6 | 1 1 | 30 | | 0.703506 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.029177 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.029418 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | -0.029177 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.029418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9966
Printed all single excitations greater than 0.199135
Printed all double excitations greater than 0.018586
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.222870
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222834 6.063625
Converged root to diff. 0.000036 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -192.477353169772073
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2563 %
Double Excitation Contribution (+/-): 0.1412 % / 0.6025 %
||T1||/||T2|| : 11.5528
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 | | 0.703685 |
| 3 6 | 1 1 | 30 | | 0.703685 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.027119 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.029495 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.027119 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.029495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9968
Printed all single excitations greater than 0.199255
Printed all double excitations greater than 0.017247
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -192.1701253941
Total MP2 energy: -192.6907643801
Total CC2 energy: -192.6922802728
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.7472941 | 20.33491 | 164012.093 | 98.57 |
| ^1Ag | 2 | 0.9241730 | 25.14803 | 202832.534 | 97.15 |
| ^1Ag | 3 | 1.2355906 | 33.62213 | 271180.788 | 5.61 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.6765981 | 18.41117 | 148496.117 | 99.64 |
| ^3Ag | 2 | 0.7118429 | 19.37023 | 156231.464 | 99.55 |
| ^3Ag | 3 | 1.2733181 | 34.64875 | 279461.015 | 98.46 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.2650248 | 7.21169 | 58166.220 | 96.95 |
| ^1B3u | 2 | 1.2147670 | 33.05549 | 266610.532 | 91.52 |
| ^1B3u | 3 | 1.3835925 | 37.64947 | 303663.443 | 2.27 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.2453100 | 6.67522 | 53839.315 | 99.06 |
| ^3B3u | 2 | 1.1801611 | 32.11382 | 259015.418 | 98.61 |
| ^3B3u | 3 | 1.3816910 | 37.59772 | 303246.119 | 41.52 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.2650250 | 7.21170 | 58166.256 | 96.95 |
| ^1B2u | 2 | 1.2147670 | 33.05549 | 266610.540 | 91.52 |
| ^1B2u | 3 | 1.3835924 | 37.64946 | 303663.431 | 2.27 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.2453100 | 6.67522 | 53839.317 | 99.06 |
| ^3B2u | 2 | 1.1801607 | 32.11381 | 259015.340 | 98.61 |
| ^3B2u | 3 | 1.3816907 | 37.59772 | 303246.049 | 41.53 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.7394999 | 20.12282 | 162301.467 | 98.39 |
| ^1B1g | 2 | 0.7472940 | 20.33490 | 164012.064 | 97.97 |
| ^1B1g | 3 | 1.2386833 | 33.70629 | 271859.563 | 0.08 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.7118429 | 19.37023 | 156231.464 | 99.55 |
| ^3B1g | 2 | 0.7387143 | 20.10144 | 162129.047 | 99.42 |
| ^3B1g | 3 | 1.2386795 | 33.70618 | 271858.715 | 0.31 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.2391020 | 6.50630 | 52476.830 | 97.92 |
| ^1B1u | 2 | 0.2788409 | 7.58765 | 61198.493 | 97.57 |
| ^1B1u | 3 | 1.3513655 | 36.77253 | 296590.450 | 11.25 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1936474 | 5.26941 | 42500.685 | 99.46 |
| ^3B1u | 2 | 0.2214861 | 6.02694 | 48610.578 | 99.40 |
| ^3B1u | 3 | 1.3063913 | 35.54871 | 286719.740 | 98.45 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.3218857 | 8.75896 | 70645.754 | 97.71 |
| ^1B2g | 2 | 0.4163928 | 11.33062 | 91387.648 | 97.37 |
| ^1B2g | 3 | 1.1917474 | 32.42910 | 261558.310 | 98.17 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2930647 | 7.97469 | 64320.256 | 99.35 |
| ^3B2g | 2 | 0.4080312 | 11.10309 | 89552.500 | 99.17 |
| ^3B2g | 3 | 1.1604537 | 31.57755 | 254690.154 | 99.54 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.3218858 | 8.75896 | 70645.759 | 97.71 |
| ^1B3g | 2 | 0.4163928 | 11.33062 | 91387.648 | 97.37 |
| ^1B3g | 3 | 1.1917471 | 32.42909 | 261558.264 | 98.17 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2930648 | 7.97470 | 64320.297 | 99.35 |
| ^3B3g | 2 | 0.4080312 | 11.10309 | 89552.485 | 99.17 |
| ^3B3g | 3 | 1.1604536 | 31.57755 | 254690.131 | 99.54 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2391020 | 6.50630 | 52476.813 | 97.92 |
| ^1Au | 2 | 0.2440029 | 6.63966 | 53552.439 | 98.05 |
| ^1Au | 3 | 1.3562945 | 36.90665 | 297672.239 | 0.01 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2214861 | 6.02694 | 48610.583 | 99.40 |
| ^3Au | 2 | 0.2453644 | 6.67671 | 53851.263 | 99.33 |
| ^3Au | 3 | 1.3562498 | 36.90544 | 297662.430 | 0.02 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -191.9449861869
2 ^1Ag -191.7681072370
3 ^1Ag -191.4566896783
1 ^3Ag -192.0156821735
2 ^3Ag -191.9804373383
3 ^3Ag -191.4189621866
1 ^1B3u -192.4272554716
2 ^1B3u -191.4775132956
3 ^1B3u -191.3086878095
1 ^3B3u -192.4469703018
2 ^3B3u -191.5121191814
3 ^3B3u -191.3105892797
1 ^1B2u -192.4272553059
2 ^1B2u -191.4775132605
3 ^1B2u -191.3086878657
1 ^3B2u -192.4469702910
2 ^3B2u -191.5121195358
3 ^3B2u -191.3105895979
1 ^1B1g -191.9527803725
2 ^1B1g -191.9449863191
3 ^1B1g -191.4535969513
1 ^3B1g -191.9804373383
2 ^3B1g -191.9535659714
3 ^3B1g -191.4536008148
1 ^1B1u -192.4531782396
2 ^1B1u -192.4134394188
3 ^1B1u -191.3409147356
1 ^3B1u -192.4986329034
2 ^3B1u -192.4707941827
3 ^3B1u -191.3858889998
1 ^1B2g -192.3703945292
2 ^1B2g -192.2758875083
3 ^1B2g -191.5005329124
1 ^3B2g -192.3992156211
2 ^3B2g -192.2842490572
3 ^3B2g -191.5318265332
1 ^1B3g -192.3703945078
2 ^1B3g -192.2758875053
3 ^1B3g -191.5005331235
1 ^3B3g -192.3992154354
2 ^3B3g -192.2842491226
3 ^3B3g -191.5318266413
1 ^1Au -192.4531783187
2 ^1Au -192.4482774032
3 ^1Au -191.3359857452
1 ^3Au -192.4707941575
2 ^3Au -192.4469158620
3 ^3Au -191.3360304370
Total SCF energy: -192.1701253941
Total RSTAR energy: -192.6922802728
Total CCSD energy: -192.6903204426
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.6626478 | 18.03156 | 145434.383 | 0.44 |
| ^1Ag | 2 | 0.6948177 | 18.90695 | 152494.861 | 30.17 |
| ^1Ag | 3 | 0.7519752 | 20.46229 | 165039.476 | 73.83 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.6668309 | 18.14539 | 146352.461 | 95.99 |
| ^3Ag | 2 | 0.6822061 | 18.56377 | 149726.935 | 19.35 |
| ^3Ag | 3 | 0.6987495 | 19.01394 | 153357.781 | 86.70 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.2685918 | 7.30875 | 58949.082 | 96.63 |
| ^1B3u | 2 | 0.7593913 | 20.66409 | 166667.127 | 0.01 |
| ^1B3u | 3 | 0.8521258 | 23.18752 | 187019.992 | 1.00 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.2485417 | 6.76316 | 54548.599 | 99.08 |
| ^3B3u | 2 | 0.6997016 | 19.03985 | 153566.758 | 0.00 |
| ^3B3u | 3 | 0.7544781 | 20.53039 | 165588.811 | 0.45 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.2685918 | 7.30875 | 58949.082 | 96.63 |
| ^1B2u | 2 | 0.7593913 | 20.66409 | 166667.126 | 0.01 |
| ^1B2u | 3 | 0.8521258 | 23.18752 | 187019.992 | 1.00 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.2485417 | 6.76316 | 54548.598 | 99.08 |
| ^3B2u | 2 | 0.6997016 | 19.03985 | 153566.754 | 0.00 |
| ^3B2u | 3 | 0.7544782 | 20.53040 | 165588.815 | 0.45 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.6948177 | 18.90695 | 152494.865 | 18.88 |
| ^1B1g | 2 | 0.7199423 | 19.59063 | 158009.069 | 66.40 |
| ^1B1g | 3 | 0.7519752 | 20.46229 | 165039.478 | 61.17 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.6721361 | 18.28975 | 147516.832 | 20.27 |
| ^3B1g | 2 | 0.6822061 | 18.56377 | 149726.929 | 19.35 |
| ^3B1g | 3 | 0.6987495 | 19.01394 | 153357.794 | 86.70 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.2383933 | 6.48701 | 52321.287 | 97.44 |
| ^1B1u | 2 | 0.2783658 | 7.57472 | 61094.221 | 97.20 |
| ^1B1u | 3 | 0.8811378 | 23.97698 | 193387.396 | 0.09 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1926355 | 5.24188 | 42278.598 | 99.45 |
| ^3B1u | 2 | 0.2213389 | 6.02294 | 48578.270 | 99.38 |
| ^3B1u | 3 | 0.8346723 | 22.71259 | 183189.403 | 0.14 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.3210950 | 8.73744 | 70472.212 | 97.09 |
| ^1B2g | 2 | 0.4160739 | 11.32195 | 91317.664 | 96.68 |
| ^1B2g | 3 | 0.7491823 | 20.38629 | 164426.497 | 0.36 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2924944 | 7.95918 | 64195.098 | 99.30 |
| ^3B2g | 2 | 0.4078754 | 11.09885 | 89518.298 | 99.03 |
| ^3B2g | 3 | 0.7246226 | 19.71799 | 159036.285 | 0.17 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.3210950 | 8.73744 | 70472.212 | 97.09 |
| ^1B3g | 2 | 0.4160739 | 11.32195 | 91317.664 | 96.68 |
| ^1B3g | 3 | 0.7491823 | 20.38629 | 164426.497 | 0.36 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2924944 | 7.95918 | 64195.098 | 99.30 |
| ^3B3g | 2 | 0.4078754 | 11.09885 | 89518.297 | 99.03 |
| ^3B3g | 3 | 0.7246226 | 19.71799 | 159036.285 | 0.17 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2383933 | 6.48701 | 52321.287 | 97.44 |
| ^1Au | 2 | 0.2434389 | 6.62431 | 53428.662 | 97.67 |
| ^1Au | 3 | 0.8418276 | 22.90730 | 184759.807 | 0.03 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2213389 | 6.02294 | 48578.270 | 99.38 |
| ^3Au | 2 | 0.2451639 | 6.67125 | 53807.258 | 99.29 |
| ^3Au | 3 | 0.8026316 | 21.84072 | 176157.273 | 0.07 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -192.0276726292
2 ^1Ag -191.9955027255
3 ^1Ag -191.9383452540
1 ^3Ag -192.0234895597
2 ^3Ag -192.0081143250
3 ^3Ag -191.9915709735
1 ^1B3u -192.4217286607
2 ^1B3u -191.9309291299
3 ^1B3u -191.8381946531
1 ^3B3u -192.4417787380
2 ^3B3u -191.9906188015
3 ^3B3u -191.9358422980
1 ^1B2u -192.4217286610
2 ^1B2u -191.9309291345
3 ^1B2u -191.8381946536
1 ^3B2u -192.4417787416
2 ^3B2u -191.9906188213
3 ^3B2u -191.9358422811
1 ^1B1g -191.9955027050
2 ^1B1g -191.9703781453
3 ^1B1g -191.9383452452
1 ^3B1g -192.0181842942
2 ^3B1g -192.0081143508
3 ^3B1g -191.9915709118
1 ^1B1u -192.4519271146
2 ^1B1u -192.4119546874
3 ^1B1u -191.8091826267
1 ^3B1u -192.4976849745
2 ^3B1u -192.4689815560
3 ^3B1u -191.8556481005
1 ^1B2g -192.3692254168
2 ^1B2g -192.2742465455
3 ^1B2g -191.9411381899
1 ^3B2g -192.3978260502
2 ^3B2g -192.2824450630
3 ^3B2g -191.9656978021
1 ^1B3g -192.3692254168
2 ^1B3g -192.2742465456
3 ^1B3g -191.9411381898
1 ^3B3g -192.3978260498
2 ^3B3g -192.2824450647
3 ^3B3g -191.9656978043
1 ^1Au -192.4519271147
2 ^1Au -192.4468815419
3 ^1Au -191.8484928130
1 ^3Au -192.4689815573
2 ^3Au -192.4451565326
3 ^3Au -191.8876888420
Total SCF energy: -192.1701253941
Total RSTAR energy: -192.6903204426
Total CC3 energy: -192.7001872979
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.5028318 | 13.68275 | 110358.817 | 0.07 |
| ^1Ag | 2 | 0.5447903 | 14.82450 | 119567.647 | 2.70 |
| ^1Ag | 3 | 0.5958564 | 16.21408 | 130775.353 | 1.22 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5181156 | 14.09864 | 113713.229 | 0.36 |
| ^3Ag | 2 | 0.5241563 | 14.26302 | 115039.005 | 4.70 |
| ^3Ag | 3 | 0.5580592 | 15.18556 | 122479.846 | 7.95 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.2683778 | 7.30293 | 58902.121 | 95.44 |
| ^1B3u | 2 | 0.5786932 | 15.74704 | 127008.478 | 0.04 |
| ^1B3u | 3 | 0.6773222 | 18.43087 | 148655.031 | 0.78 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.2494177 | 6.78700 | 54740.849 | 98.74 |
| ^3B3u | 2 | 0.5365382 | 14.59995 | 117756.528 | 0.01 |
| ^3B3u | 3 | 0.5816714 | 15.82808 | 127662.104 | 0.58 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.2683778 | 7.30293 | 58902.121 | 95.44 |
| ^1B2u | 2 | 0.5786932 | 15.74704 | 127008.478 | 0.04 |
| ^1B2u | 3 | 0.6773222 | 18.43087 | 148655.031 | 0.78 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.2494177 | 6.78700 | 54740.849 | 98.74 |
| ^3B2u | 2 | 0.5365382 | 14.59995 | 117756.528 | 0.01 |
| ^3B2u | 3 | 0.5816713 | 15.82808 | 127662.103 | 0.58 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.5447878 | 14.82443 | 119567.095 | 1.47 |
| ^1B1g | 2 | 0.5873045 | 15.98137 | 128898.434 | 3.19 |
| ^1B1g | 3 | 0.6243304 | 16.98889 | 137024.684 | 1.30 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.5101977 | 13.88319 | 111975.449 | 2.30 |
| ^3B1g | 2 | 0.5181138 | 14.09859 | 113712.841 | 0.36 |
| ^3B1g | 3 | 0.5580592 | 15.18556 | 122479.846 | 7.95 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.2389079 | 6.50101 | 52434.221 | 96.90 |
| ^1B1u | 2 | 0.2780279 | 7.56552 | 61020.070 | 96.53 |
| ^1B1u | 3 | 0.6608226 | 17.98190 | 145033.792 | 0.05 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1947004 | 5.29807 | 42731.799 | 99.35 |
| ^3B1u | 2 | 0.2228483 | 6.06401 | 48909.543 | 99.26 |
| ^3B1u | 3 | 0.6211189 | 16.90150 | 136319.839 | 0.04 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.3194639 | 8.69305 | 70114.216 | 95.70 |
| ^1B2g | 2 | 0.4128429 | 11.23403 | 90608.533 | 94.20 |
| ^1B2g | 3 | 0.5596556 | 15.22900 | 122830.207 | 0.65 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2923755 | 7.95594 | 64169.013 | 99.05 |
| ^3B2g | 2 | 0.4051801 | 11.02551 | 88926.750 | 98.03 |
| ^3B2g | 3 | 0.5402034 | 14.69968 | 118560.943 | 1.20 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.3194639 | 8.69305 | 70114.216 | 95.70 |
| ^1B3g | 2 | 0.4128429 | 11.23403 | 90608.533 | 94.20 |
| ^1B3g | 3 | 0.5596556 | 15.22900 | 122830.207 | 0.65 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2923755 | 7.95594 | 64169.013 | 99.05 |
| ^3B3g | 2 | 0.4051801 | 11.02551 | 88926.751 | 98.03 |
| ^3B3g | 3 | 0.5402034 | 14.69968 | 118560.943 | 1.20 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2389047 | 6.50093 | 52433.529 | 96.90 |
| ^1Au | 2 | 0.2442415 | 6.64615 | 53604.812 | 97.20 |
| ^1Au | 3 | 0.6294709 | 17.12878 | 138152.900 | 0.10 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2228341 | 6.06363 | 48906.438 | 99.26 |
| ^3Au | 2 | 0.2459809 | 6.69348 | 53986.557 | 99.14 |
| ^3Au | 3 | 0.6030783 | 16.41060 | 132360.393 | 0.22 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -192.1973555236
2 ^1Ag -192.1553970075
3 ^1Ag -192.1043309420
1 ^3Ag -192.1820717011
2 ^3Ag -192.1760310170
3 ^3Ag -192.1421280522
1 ^1B3u -192.4318094868
2 ^1B3u -192.1214940888
3 ^1B3u -192.0228651345
1 ^3B3u -192.4507696356
2 ^3B3u -192.1636490716
3 ^3B3u -192.1185159467
1 ^1B2u -192.4318094868
2 ^1B2u -192.1214940888
3 ^1B2u -192.0228651346
1 ^3B2u -192.4507696364
2 ^3B2u -192.1636490727
3 ^3B2u -192.1185159502
1 ^1B1g -192.1553995247
2 ^1B1g -192.1128828123
3 ^1B1g -192.0758568952
1 ^3B1g -192.1899896072
2 ^3B1g -192.1820734671
3 ^3B1g -192.1421280522
1 ^1B1u -192.4612794047
2 ^1B1u -192.4221593999
3 ^1B1u -192.0393647126
1 ^3B1u -192.5054868941
2 ^3B1u -192.4773390187
3 ^3B1u -192.0790684027
1 ^1B2g -192.3807234229
2 ^1B2g -192.2873444429
3 ^1B2g -192.1405316911
1 ^3B2g -192.4078117588
2 ^3B2g -192.2950072059
3 ^3B2g -192.1599838867
1 ^1B3g -192.3807234229
2 ^1B3g -192.2873444429
3 ^1B3g -192.1405316911
1 ^3B3g -192.4078117587
2 ^3B3g -192.2950072057
3 ^3B3g -192.1599838867
1 ^1Au -192.4612825610
2 ^1Au -192.4559458011
3 ^1Au -192.0707163631
1 ^3Au -192.4773531698
2 ^3Au -192.4542064419
3 ^3Au -192.0971089655
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 32149.519 6519.275
Date and time (Linux) : Wed Oct 9 11:53:38 2019
Host name : nazare086.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 8 hours 55 minutes 50 seconds
Total wall time used in DALTON: 1 hour 48 minutes 39 seconds
Date and time (Linux) : Wed Oct 9 11:53:38 2019
Host name : nazare086.cluster
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