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BSE-PES/Data/diatomics/F2/TZ/f2_f2-25.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 10:09:28 2019
Host name : nazare089.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/F2/TZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=9.0 Atoms=2
F 0.0000000 0.0000000000 0.000
F 0.00000000 0.0000000000 2.500
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: N2/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 2
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: D(oo,h)
Symmetry Independent Centres
----------------------------
9 : 0.00000000 0.00000000 1.25000000 Isotope 1
The following elements were found: X Y Z
SYMGRP: Point group information
-------------------------------
@ Full point group is: D(oo,h)
@ Represented as: D2h
@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
Reflection in the xy-plane
* Group multiplication table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
E | E C2z C2y C2x i Oxy Oxz Oyz
C2z | C2z E C2x C2y Oxy i Oyz Oxz
C2y | C2y C2x E C2z Oxz Oyz i Oxy
C2x | C2x C2y C2z E Oyz Oxz Oxy i
i | i Oxy Oxz Oyz E C2z C2y C2x
Oxy | Oxy i Oyz Oxz C2z E C2x C2y
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
Oyz | Oyz Oxz Oxy i C2x C2y C2z E
* Character table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
Ag | 1 1 1 1 1 1 1 1
B3u | 1 -1 -1 1 -1 1 1 -1
B2u | 1 -1 1 -1 -1 1 -1 1
B1g | 1 1 -1 -1 1 1 -1 -1
B1u | 1 1 -1 -1 -1 -1 1 1
B2g | 1 -1 1 -1 1 -1 1 -1
B3g | 1 -1 -1 1 1 -1 -1 1
Au | 1 1 1 1 -1 -1 -1 -1
* Direct product table
| Ag B3u B2u B1g B1u B2g B3g Au
-----+----------------------------------------
Ag | Ag B3u B2u B1g B1u B2g B3g Au
B3u | B3u Ag B1g B2u B2g B1u Au B3g
B2u | B2u B1g Ag B3u B3g Au B1u B2g
B1g | B1g B2u B3u Ag Au B3g B2g B1u
B1u | B1u B2g B3g Au Ag B3u B2u B1g
B2g | B2g B1u Au B3g B3u Ag B1g B2u
B3g | B3g Au B1u B2g B2u B1g Ag B3u
Au | Au B3g B2g B1u B1g B2u B3u Ag
Isotopic Masses
---------------
F _1 18.998403
F _2 18.998403
Total mass: 37.996806 amu
Natural abundance: 100.000 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 1
Total number of atoms: 2
Basis set used is "cc-pVTZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
F 2 9.0000 47 35 [10s5p2d1f|4s3p2d1f]
----------------------------------------------------------------------
total: 2 18.0000 94 70
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.2500000000
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.2500000000
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
Symmetry Ag ( 1)
1 F z [ 3 - 6 ]/2
Symmetry B3u ( 2)
2 F x [ 1 + 4 ]/2
Symmetry B2u ( 3)
3 F y [ 2 + 5 ]/2
Symmetry B1u ( 5)
4 F z [ 3 + 6 ]/2
Symmetry B2g ( 6)
5 F x [ 1 - 4 ]/2
Symmetry B3g ( 7)
6 F y [ 2 - 5 ]/2
Interatomic separations (in Angstrom):
--------------------------------------
F _1 F _2
------ ------
F _1: 0.000000
F _2: 1.322943 0.000000
Max interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr)
between atoms 2 and 1, "F _2" and "F _1".
Min YX interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F _2 F _1 1.322943
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 16.625296 0.000000 1.000000 0.000000
IC 16.625296 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 30398.20 MHz ( 1.013975 cm-1)
@ Nuclear repulsion energy : 32.400000000000 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 0.38 seconds
Total CPU time used in HERMIT: 0.41 seconds
Total wall time used in HERMIT: 0.11 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
*** Output from Huckel module :
Using EWMO model: F
Using EHT model: T
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
Huckel EHT eigenvalues for symmetry : 1
-26.386807 -1.835363 -0.786434
Huckel EHT eigenvalues for symmetry : 2
-0.812563
Huckel EHT eigenvalues for symmetry : 3
-0.812563
Huckel EHT eigenvalues for symmetry : 5
-26.387235 -1.433636 -0.540925
Huckel EHT eigenvalues for symmetry : 6
-0.647437
Huckel EHT eigenvalues for symmetry : 7
-0.647437
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 10:09:28 2019
Host name : nazare089.cluster
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 18
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 70 | 16 8 8 3 16 8 8 3
@ Number of basis functions 70 | 16 8 8 3 16 8 8 3
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 18 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -198.601442293 2.19D+00 -1.99D+02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.000842
@ MULPOP F _1 -0.00; F _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -198.750649377 4.81D-01 -1.49D-01 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.998578
@ MULPOP F _1 -0.00; F _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -198.758244072 1.04D-01 -7.59D-03 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.001011
@ MULPOP F _1 0.00; F _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -198.758965942 3.47D-02 -7.22D-04 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.000018
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 5 -198.759023506 6.62D-03 -5.76D-05 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.000315
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 6 -198.759025727 6.66D-04 -2.22D-06 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.000265
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 7 -198.759025756 8.00D-05 -2.95D-08 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.000268
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 8 -198.759025757 6.06D-06 -5.07D-10 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.000268
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 9 -198.759025757 4.41D-07 -2.87D-12 3 1 1 0 2 1 1 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -198.759025756943 4.41D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 18
Orbital occupations : 3 1 1 0 2 1 1 0
Sym Hartree-Fock orbital energies
1 Ag -26.42052671 -1.81540927 -0.78477343 0.68393892 0.92884712
2.05499589 2.53847909 3.22037580 3.91659077 6.61537456
7.05372003 8.70156264 8.84723570 9.89299336 13.36391219
22.02442607
2 B3u -0.83038925 0.81465233 1.88393640 3.75417174 6.78255286
7.30082692 8.75408441 8.86757288
3 B2u -0.83038925 0.81465233 1.88393640 3.75417174 6.78255286
7.30082692 8.75408441 8.86757288
4 B1g 2.05499589 7.05372003 8.70156264
5 B1u -26.42022664 -1.47131695 0.17115544 0.78126428 1.24475396
2.35495349 3.20486413 3.45929538 5.61235031 7.53032267
8.71032833 8.88356156 9.29587088 11.91172182 14.55573928
22.38471417
6 B2g -0.64540902 0.94450967 2.91554800 4.06974460 7.35596184
8.01036082 9.03348339 9.58231223
7 B3g -0.64540902 0.94450967 2.91554800 4.06974460 7.35596184
8.01036082 9.03348339 9.58231223
8 Au 2.35495349 7.53032267 8.88356156
E(LUMO) : 0.17115544 au (symmetry 5)
- E(HOMO) : -0.64540902 au (symmetry 6)
------------------------------------------
gap : 0.81656446 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.164 0.032
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -198.759025756943
@ Nuclear repulsion: 32.400000000000
@ Electronic energy: -231.159025756943
@ Final gradient norm: 0.000000440942
Date and time (Linux) : Wed Oct 9 10:09:28 2019
Host name : nazare089.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 0.7038 -0.0023 0.0027 0.0374 -0.0064 0.0000 0.0370
2 F :s -0.0115 0.6558 0.1849 -0.2006 -0.0360 0.0000 0.2998
3 F :s 0.0038 0.0014 -0.0084 -0.5212 -0.1124 -0.0000 0.1032
4 F :s 0.0012 -0.0476 0.1106 2.0552 0.1683 0.0000 -0.4063
5 F :pz -0.0022 -0.1097 0.6299 -0.0787 0.0606 0.0000 -0.1652
6 F :pz 0.0009 -0.0146 0.0312 -0.1069 1.0407 0.0000 -0.4735
7 F :pz 0.0007 0.0226 -0.0227 0.1843 -1.0260 0.0000 0.4334
8 F :dxx 0.0009 -0.0006 0.0011 -0.0519 -0.0067 0.0053 0.0138
9 F :dyy 0.0009 -0.0006 0.0011 -0.0519 -0.0067 -0.0053 0.0138
10 F :dzz 0.0008 0.0025 -0.0052 -0.0538 -0.0162 -0.0000 -0.0096
11 F :dxx 0.0016 -0.0003 -0.0025 -0.3665 -0.0661 -0.3441 0.2599
12 F :dyy 0.0016 -0.0003 -0.0025 -0.3665 -0.0661 0.3441 0.2599
13 F :dzz 0.0015 0.0115 -0.0262 -0.3791 -0.1220 -0.0000 -0.3205
14 F :fxxz 0.0001 0.0014 -0.0027 0.0104 -0.0665 0.0078 0.0391
15 F :fyyz 0.0001 0.0014 -0.0027 0.0104 -0.0665 -0.0078 0.0391
16 F :fzzz 0.0000 -0.0009 0.0006 0.0067 -0.0716 -0.0000 0.0289
Orbital 8 9 10 11 12 13
1 F :s -0.6655 0.0267 0.3083 0.0000 0.0000 0.0227
2 F :s -3.0507 0.0487 0.9751 -0.0000 0.0000 0.1052
3 F :s 0.9950 0.0033 -0.3785 0.0000 -0.0000 -0.0592
4 F :s -0.6925 0.0511 -0.1707 -0.0000 0.0000 0.0003
5 F :pz 0.0056 2.5198 -0.0353 -0.0000 0.0000 -0.1487
6 F :pz 0.0321 -4.0348 1.1166 0.0000 -0.0000 2.9517
7 F :pz 0.0604 -0.1074 -0.2100 -0.0000 0.0000 -0.4317
8 F :dxx 0.1407 -0.0049 -0.1044 -0.0212 0.4066 0.1341
9 F :dyy 0.1407 -0.0049 -0.1044 0.0212 -0.4066 0.1341
10 F :dzz 0.1419 0.0020 -0.0010 0.0000 -0.0000 -0.2849
11 F :dxx 0.8344 0.0569 -0.0968 -0.0108 -0.1920 -0.1272
12 F :dyy 0.8344 0.0569 -0.0968 0.0108 0.1920 -0.1272
13 F :dzz 0.7006 -0.0988 -0.1600 0.0000 -0.0000 0.1400
14 F :fxxz -0.0132 0.2720 0.0740 -0.3481 -0.0250 -0.5107
15 F :fyyz -0.0132 0.2720 0.0740 0.3481 0.0250 -0.5107
16 F :fzzz 0.0039 0.2990 -0.3327 -0.0000 0.0000 -0.4356
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.6749 -0.2396 0.2261 -2.4215 0.2247 -0.0000 0.0382
2 F :px 0.0060 -0.8805 -0.2158 3.9865 -0.4319 -0.0000 -1.0889
3 F :px -0.0212 0.8848 0.0049 0.2358 0.0010 0.0000 0.1053
4 F :dxz -0.0036 -0.0011 -0.0002 0.0041 0.0118 -0.0000 0.7766
5 F :dxz -0.0175 0.0265 0.6202 0.0969 0.0702 0.0000 -0.3552
6 F :fxxx -0.0011 0.0626 0.0168 -0.2916 -0.0770 -0.1442 0.1769
7 F :fxyy -0.0011 0.0626 0.0168 -0.2916 -0.0770 0.4325 0.1769
8 F :fxzz 0.0031 0.0599 0.0065 -0.2740 0.4607 0.0000 0.1546
Orbital 8
1 F :px 0.0739
2 F :px 3.0236
3 F :px -0.4097
4 F :dxz 0.2445
5 F :dxz -0.0807
6 F :fxxx -0.5089
7 F :fxyy -0.5089
8 F :fxzz -0.5386
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.6749 -0.2396 0.2261 -2.4215 0.2247 -0.0000 0.0382
2 F :py 0.0060 -0.8805 -0.2158 3.9865 -0.4319 -0.0000 -1.0889
3 F :py -0.0212 0.8848 0.0049 0.2358 0.0010 0.0000 0.1053
4 F :dyz -0.0036 -0.0011 -0.0002 0.0041 0.0118 -0.0000 0.7766
5 F :dyz -0.0175 0.0265 0.6202 0.0969 0.0702 0.0000 -0.3552
6 F :fxxy -0.0011 0.0626 0.0168 -0.2916 -0.0770 0.4325 0.1769
7 F :fyyy -0.0011 0.0626 0.0168 -0.2916 -0.0770 -0.1442 0.1769
8 F :fyzz 0.0031 0.0599 0.0065 -0.2740 0.4607 0.0000 0.1546
Orbital 8
1 F :py 0.0739
2 F :py 3.0236
3 F :py -0.4097
4 F :dyz 0.2445
5 F :dyz -0.0807
6 F :fxxy -0.5089
7 F :fyyy -0.5089
8 F :fyzz -0.5386
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3
1 F :dxy -0.0106 0.0425 0.8133
2 F :dxy 0.6881 0.0216 -0.3839
3 F :fxyz -0.0155 0.6963 -0.0500
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7036 0.0001 0.0039 0.0604 0.1138 -0.0000 -0.2299
2 F :s -0.0122 0.7209 -0.2522 0.0534 0.6227 -0.0000 -0.8578
3 F :s 0.0042 0.0039 -0.0089 -0.2514 0.6960 0.0000 -0.0846
4 F :s -0.0002 0.0251 -0.3822 0.3451 -5.5954 -0.0000 2.9695
5 F :pz -0.0025 0.1153 0.7233 -0.3549 -0.0660 0.0000 -1.0381
6 F :pz 0.0020 -0.0118 -0.0609 -0.5532 -0.4090 0.0000 1.3028
7 F :pz 0.0014 -0.0218 0.4367 1.2156 2.2689 0.0000 -1.2960
8 F :dxx 0.0010 0.0014 -0.0037 -0.0323 0.0464 0.0008 0.0165
9 F :dyy 0.0010 0.0014 -0.0037 -0.0323 0.0464 -0.0008 0.0165
10 F :dzz 0.0009 -0.0011 0.0025 -0.0217 0.0614 0.0000 0.0054
11 F :dxx 0.0019 0.0029 -0.0041 -0.1458 0.5463 -0.3667 -0.3574
12 F :dyy 0.0019 0.0029 -0.0041 -0.1458 0.5463 0.3667 -0.3574
13 F :dzz 0.0013 -0.0016 0.0019 -0.2302 0.5395 0.0000 0.4891
14 F :fxxz -0.0001 0.0002 0.0054 0.0349 0.0273 -0.0039 -0.0948
15 F :fyyz -0.0001 0.0002 0.0054 0.0349 0.0273 0.0039 -0.0948
16 F :fzzz 0.0000 0.0008 0.0061 0.0386 0.0223 -0.0000 -0.0938
Orbital 8 9 10 11 12
1 F :s -0.5682 -0.1283 -0.0000 -0.0606 0.0000
2 F :s -2.6513 -0.6593 0.0000 -0.3004 0.0000
3 F :s 1.1461 0.1871 -0.0000 0.2180 -0.0000
4 F :s -2.9074 -0.0347 0.0000 -1.1306 -0.0000
5 F :pz -0.4504 2.4361 -0.0000 0.4319 -0.0000
6 F :pz 0.6009 -4.3869 0.0000 -0.3486 0.0000
7 F :pz 0.9384 -0.5853 -0.0000 0.3579 0.0000
8 F :dxx 0.1468 0.0074 0.0486 -0.1632 0.4099
9 F :dyy 0.1468 0.0074 -0.0486 -0.1632 -0.4099
10 F :dzz 0.1290 0.0299 -0.0000 0.4146 0.0000
11 F :dxx 1.0159 0.0902 -0.0066 0.2830 -0.2211
12 F :dyy 1.0159 0.0902 0.0066 0.2830 0.2211
13 F :dzz 0.8265 0.7616 -0.0000 0.0203 -0.0000
14 F :fxxz -0.0418 0.1854 -0.3554 0.1402 0.0503
15 F :fyyz -0.0418 0.1854 0.3554 0.1402 -0.0503
16 F :fzzz -0.0514 0.3153 0.0000 -0.1262 -0.0000
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.7504 -0.1827 -0.2564 -2.5184 -0.0000 -0.2335 -0.1261
2 F :px -0.0053 -0.9123 0.4861 4.2028 0.0000 -0.2928 3.3651
3 F :px 0.0202 1.3087 -0.3514 0.0576 -0.0000 0.1272 -0.5552
4 F :dxz 0.0001 0.0080 0.0058 0.0025 -0.0000 -0.3576 -0.3291
5 F :dxz 0.0019 0.0023 0.8754 -0.1185 0.0000 0.0760 0.1782
6 F :fxxx 0.0004 0.0628 -0.0381 -0.2905 -0.1445 -0.0126 -0.5359
7 F :fxyy 0.0004 0.0628 -0.0381 -0.2905 0.4336 -0.0126 -0.5359
8 F :fxzz 0.0012 0.0634 -0.0161 -0.3200 0.0000 0.4854 -0.5085
Orbital 8
1 F :px 0.2568
2 F :px -1.6423
4 F :dxz -0.7047
5 F :dxz 0.6405
6 F :fxxx 0.2961
7 F :fxyy 0.2961
8 F :fxzz -0.0520
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.7504 -0.1827 -0.2564 -2.5184 0.0000 -0.2335 -0.1261
2 F :py -0.0053 -0.9123 0.4861 4.2028 -0.0000 -0.2928 3.3651
3 F :py 0.0202 1.3087 -0.3514 0.0576 0.0000 0.1272 -0.5552
4 F :dyz 0.0001 0.0080 0.0058 0.0025 -0.0000 -0.3576 -0.3291
5 F :dyz 0.0019 0.0023 0.8754 -0.1185 0.0000 0.0760 0.1782
6 F :fxxy 0.0004 0.0628 -0.0381 -0.2905 0.4336 -0.0126 -0.5359
7 F :fyyy 0.0004 0.0628 -0.0381 -0.2905 -0.1445 -0.0126 -0.5359
8 F :fyzz 0.0012 0.0634 -0.0161 -0.3200 0.0000 0.4854 -0.5085
Orbital 8
1 F :py 0.2568
2 F :py -1.6423
4 F :dyz -0.7047
5 F :dyz 0.6405
6 F :fxxy 0.2961
7 F :fyyy 0.2961
8 F :fyzz -0.0520
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3
1 F :dxy -0.0015 -0.0972 -0.8198
2 F :dxy 0.7333 0.0132 0.4421
3 F :fxyz 0.0078 0.7107 -0.1007
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 10:09:28 2019
Host name : nazare089.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 95
Number of t2 amplitudes : 20492
Total number of amplitudes in ccsd : 20587
Iter. 1: Coupled cluster MP2 energy : -199.3066282381204530
Iter. 1: Coupled cluster CC2 energy : -199.3066053753288429
Iter. 2: Coupled cluster CC2 energy : -199.3121426285230484
Iter. 3: Coupled cluster CC2 energy : -199.3129306855859681
Iter. 4: Coupled cluster CC2 energy : -199.3128723756469469
Iter. 5: Coupled cluster CC2 energy : -199.3128659087259678
Iter. 6: Coupled cluster CC2 energy : -199.3128730832542885
Iter. 7: Coupled cluster CC2 energy : -199.3128726806516511
Iter. 8: Coupled cluster CC2 energy : -199.3128726537039199
Iter. 9: Coupled cluster CC2 energy : -199.3128726531559494
CC2 energy converged to within 0.10D-07 is -199.312872653156
Final 2-norm of the CC vector function: 6.57965735D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.7590257569
Total MP2 energy: -199.3066282381
Total CC2 energy: -199.3128726532
+--------------------------------------------+
! 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. 27
Start vector guessed from diagonal
... selected element no. 89
Start vector guessed from diagonal
... selected element no. 82
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0244879205 27.8777344232
2 1.1079378392 30.1485222226
3 1.1085952321 30.1664107937
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.288384732654663
@@ 1 2 -198.204934813979349
@@ 1 3 -198.204277421067644
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.8777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1133 %
Double Excitation Contribution : 6.8867 %
||T1||/||T2|| : 3.6771
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 | | -0.291226 |
| 5 5 | 1 2 | 68 | | -0.897309 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 29 15 | 10619 | -0.106047 |
| 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | -0.127018 |
| 5 5 1 1 | 2 1 3 3 | 30 29 | 10662 | 0.071542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.192991
Printed all double excitations greater than 0.052485
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.1485 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2627 %
Double Excitation Contribution : 3.7373 %
||T1||/||T2|| : 5.0752
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 | | 0.908943 |
| 5 5 | 1 2 | 68 | | -0.269103 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | -0.062462 |
| 5 5 1 1 | 2 1 3 3 | 30 29 | 10662 | -0.042882 |
| 1 5 5 1 | 1 1 2 3 | 70 29 | 12642 | 0.062740 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9530
Printed all single excitations greater than 0.196227
Printed all double excitations greater than 0.038664
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.1664 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1094 %
Double Excitation Contribution : 2.8906 %
||T1||/||T2|| : 5.7961
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 40 | | -0.295183 |
| 3 3 | 1 1 | 47 | | 0.295183 |
| 6 6 | 1 1 | 82 | | -0.630574 |
| 7 7 | 1 1 | 89 | | 0.630574 |
+-----------------------------------------------------------------------------+
| 6 2 6 2 | 1 1 1 1 | 82 40 | 3361 | 0.038448 |
| 7 3 7 3 | 1 1 1 1 | 89 47 | 3963 | -0.038448 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | 11130 | -0.059304 |
| 7 5 3 1 | 1 1 1 3 | 50 29 | 11452 | 0.059304 |
| 2 6 6 2 | 1 1 1 1 | 83 43 | 13644 | 0.034923 |
| 3 7 7 3 | 1 1 1 1 | 90 50 | 14253 | -0.034923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.197088
Printed all double excitations greater than 0.034004
--------------------------
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. 27
Start vector guessed from diagonal
... selected element no. 89
Start vector guessed from diagonal
... selected element no. 82
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9356365200 25.4599648266
2 1.0143207073 27.6010704773
3 1.0687866580 29.0831643889
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.377236133154241
@@ 1 2 -198.298551945897401
@@ 1 3 -198.244085995170195
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.4600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8264 %
Double Excitation Contribution (+/-): 0.2462 % / 0.9274 %
||T1||/||T2|| : 9.1766
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 | | 0.935005 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.039337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9358
Printed all single excitations greater than 0.198823
Printed all double excitations greater than 0.021666
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.6011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2776 %
Double Excitation Contribution (+/-): 0.3245 % / 0.3978 %
||T1||/||T2|| : 11.7231
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 | | 0.445861 |
| 2 2 | 1 1 | 40 | | 0.397881 |
| 3 3 | 1 1 | 47 | | 0.397881 |
| 6 6 | 1 1 | 82 | | 0.453412 |
| 7 7 | 1 1 | 89 | | 0.453412 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 28 27 | (-) 405 | 0.006238 |
| 2 1 2 1 | 1 1 1 3 | 40 27 | (+) 807 | -0.007651 |
| 2 1 2 1 | 1 1 1 3 | 40 27 | (-) 807 | -0.006711 |
| 2 1 2 1 | 1 2 1 3 | 40 28 | (+) 808 | 0.005466 |
| 2 1 2 1 | 1 2 1 3 | 40 28 | (-) 808 | -0.003625 |
| 3 1 3 1 | 1 1 1 3 | 47 27 | (+) 1108 | -0.007651 |
| 3 1 3 1 | 1 1 1 3 | 47 27 | (-) 1108 | -0.006711 |
| 3 1 3 1 | 1 2 1 3 | 47 28 | (+) 1109 | 0.005466 |
| 3 1 3 1 | 1 2 1 3 | 47 28 | (-) 1109 | -0.003625 |
| 5 1 5 1 | 1 1 2 2 | 68 14 | (-) 2292 | 0.005332 |
| 5 1 5 1 | 1 1 2 3 | 68 27 | (+) 2305 | -0.015474 |
| 5 1 5 1 | 2 1 2 3 | 69 27 | (-) 2373 | -0.004842 |
| 6 1 6 1 | 1 1 1 2 | 82 14 | (-) 3335 | 0.003831 |
| 6 1 6 1 | 1 1 1 3 | 82 27 | (+) 3348 | -0.009709 |
| 6 1 6 1 | 1 1 1 3 | 82 27 | (-) 3348 | -0.004039 |
| 6 1 6 1 | 1 2 1 3 | 82 28 | (+) 3349 | 0.006552 |
| 6 1 6 1 | 1 2 1 3 | 82 28 | (-) 3349 | -0.004483 |
| 7 1 7 1 | 1 1 1 2 | 89 14 | (-) 3930 | 0.003831 |
| 7 1 7 1 | 1 1 1 3 | 89 27 | (+) 3943 | -0.009709 |
| 7 1 7 1 | 1 1 1 3 | 89 27 | (-) 3943 | -0.004039 |
| 7 1 7 1 | 1 2 1 3 | 89 28 | (+) 3944 | 0.006552 |
| 7 1 7 1 | 1 2 1 3 | 89 28 | (-) 3944 | -0.004483 |
| 3 2 3 2 | 1 1 1 1 | 47 40 | (+) 1121 | -0.009136 |
| 6 2 6 2 | 1 3 1 1 | 82 42 | (-) 3363 | 0.003893 |
| 7 2 7 2 | 1 1 1 1 | 89 40 | (+) 3956 | -0.011443 |
| 6 3 6 3 | 1 1 1 1 | 82 47 | (+) 3368 | -0.011443 |
| 7 3 7 3 | 1 3 1 1 | 89 49 | (-) 3965 | 0.003893 |
| 6 5 6 5 | 1 1 1 2 | 82 68 | (+) 3389 | -0.003569 |
| 6 5 6 5 | 1 2 1 2 | 82 69 | (-) 3390 | 0.003474 |
| 7 5 7 5 | 1 1 1 2 | 89 68 | (+) 3984 | -0.003569 |
| 7 5 7 5 | 1 2 1 2 | 89 69 | (-) 3985 | 0.003474 |
| 6 6 6 6 | 3 1 1 1 | 84 82 | (-) 3568 | -0.003800 |
| 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | -0.013778 |
| 7 7 7 7 | 3 1 1 1 | 91 89 | (-) 4184 | -0.003800 |
| 6 2 5 1 | 1 2 2 3 | 45 16 | (-) 5566 | -0.003768 |
| 5 2 6 1 | 1 1 1 2 | 52 8 | (-) 5894 | -0.004230 |
| 5 2 6 1 | 1 1 1 3 | 52 15 | (+) 5901 | -0.011769 |
| 5 2 6 1 | 1 1 1 3 | 52 15 | (-) 5901 | 0.003856 |
| 5 2 6 1 | 1 2 1 3 | 52 16 | (-) 5902 | 0.003678 |
| 6 1 5 2 | 1 1 2 1 | 45 22 | (+) 5572 | 0.005302 |
| 5 6 6 5 | 1 1 1 2 | 52 45 | (-) 5931 | -0.004199 |
| 7 3 5 1 | 1 2 2 3 | 45 16 | (-) 7912 | -0.003768 |
| 5 3 7 1 | 1 1 1 2 | 55 8 | (-) 8399 | -0.004230 |
| 5 3 7 1 | 1 1 1 3 | 55 15 | (+) 8406 | -0.011769 |
| 5 3 7 1 | 1 1 1 3 | 55 15 | (-) 8406 | 0.003856 |
| 5 3 7 1 | 1 2 1 3 | 55 16 | (-) 8407 | 0.003678 |
| 7 1 5 3 | 1 1 2 1 | 45 25 | (+) 7921 | 0.005302 |
| 5 7 7 5 | 1 1 1 2 | 55 45 | (-) 8436 | -0.004199 |
| 6 3 7 2 | 1 1 1 1 | 37 10 | (+) 9928 | 0.009199 |
| 7 2 6 3 | 1 1 1 1 | 30 17 | (+) 9704 | 0.009199 |
| 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | -0.010034 |
| 5 5 1 1 | 2 1 3 2 | 30 15 | (-) 10648 | 0.003445 |
| 5 5 1 1 | 2 1 3 3 | 30 29 | (-) 10662 | 0.013080 |
| 6 5 2 1 | 1 1 1 2 | 43 15 | (-) 11116 | 0.006832 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | (+) 11130 | 0.014511 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 11130 | -0.014116 |
| 6 5 2 1 | 1 2 1 3 | 43 30 | (+) 11131 | -0.005389 |
| 6 5 2 1 | 1 2 1 3 | 43 30 | (-) 11131 | 0.007356 |
| 7 5 3 1 | 1 1 1 2 | 50 15 | (-) 11438 | 0.006832 |
| 7 5 3 1 | 1 1 1 3 | 50 29 | (+) 11452 | 0.014511 |
| 7 5 3 1 | 1 1 1 3 | 50 29 | (-) 11452 | -0.014116 |
| 7 5 3 1 | 1 2 1 3 | 50 30 | (+) 11453 | -0.005389 |
| 7 5 3 1 | 1 2 1 3 | 50 30 | (-) 11453 | 0.007356 |
| 1 5 5 1 | 1 1 2 3 | 70 29 | (-) 12642 | -0.013145 |
| 1 5 5 1 | 1 2 2 3 | 70 30 | (-) 12643 | 0.006894 |
| 2 5 6 1 | 1 1 1 2 | 83 15 | (-) 13616 | 0.007724 |
| 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | -0.009798 |
| 2 5 6 1 | 3 1 1 3 | 85 29 | (-) 13797 | 0.003433 |
| 2 5 6 1 | 1 2 1 3 | 83 30 | (-) 13631 | 0.007927 |
| 3 5 7 1 | 1 1 1 2 | 90 15 | (-) 14218 | 0.007724 |
| 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | -0.009798 |
| 3 5 7 1 | 3 1 1 3 | 92 29 | (-) 14413 | 0.003433 |
| 3 5 7 1 | 1 2 1 3 | 90 30 | (-) 14233 | 0.007927 |
| 7 6 3 2 | 1 1 1 1 | 50 43 | (+) 11466 | -0.007628 |
| 2 6 6 2 | 3 1 1 1 | 85 43 | (-) 13811 | -0.003587 |
| 3 7 7 3 | 3 1 1 1 | 92 50 | (-) 14434 | -0.003587 |
| 2 1 6 5 | 1 1 1 2 | 83 70 | (+) 13671 | -0.006101 |
| 2 1 6 5 | 2 1 1 2 | 84 70 | (+) 13754 | 0.003406 |
| 2 1 6 5 | 2 1 1 2 | 84 70 | (-) 13754 | 0.004306 |
| 3 1 7 5 | 1 1 1 2 | 90 70 | (+) 14273 | -0.006101 |
| 3 1 7 5 | 2 1 1 2 | 91 70 | (+) 14363 | 0.003406 |
| 3 1 7 5 | 2 1 1 2 | 91 70 | (-) 14363 | 0.004306 |
| 2 2 6 6 | 3 1 1 1 | 85 83 | (-) 13851 | -0.003766 |
| 3 2 7 6 | 1 1 1 1 | 90 83 | (+) 14286 | -0.010371 |
| 3 3 7 7 | 3 1 1 1 | 92 90 | (-) 14474 | -0.003766 |
| 2 5 5 2 | 1 1 2 1 | 46 22 | (-) 15911 | 0.004048 |
| 3 5 5 3 | 1 1 2 1 | 46 25 | (-) 18260 | 0.004048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.199276
Printed all double excitations greater than 0.003400
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.0832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1957 %
Double Excitation Contribution (+/-): 0.2418 % / 0.5625 %
||T1||/||T2|| : 11.1055
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 40 | | 0.437263 |
| 3 3 | 1 1 | 47 | | -0.437263 |
| 6 6 | 1 1 | 82 | | 0.550711 |
| 7 7 | 1 1 | 89 | | -0.550711 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | -0.019648 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | (+) 11130 | 0.018683 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 11130 | -0.020083 |
| 7 5 3 1 | 1 1 1 3 | 50 29 | (+) 11452 | -0.018683 |
| 7 5 3 1 | 1 1 1 3 | 50 29 | (-) 11452 | 0.020083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.199194
Printed all double excitations greater than 0.017937
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 52
Start vector guessed from diagonal
... selected element no. 53
Start vector guessed from diagonal
... selected element no. 22
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2291871711 6.2365001700
2 0.9243687351 25.1533528036
3 1.0116352894 27.5279965396
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.083685482010821
@@ 2 2 -198.388503918016198
@@ 2 3 -198.301237363778995
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2365 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2834 %
Double Excitation Contribution : 3.7166 %
||T1||/||T2|| : 5.0898
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 | | 0.969758 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.116636 |
| 6 5 1 1 | 6 3 1 3 | 6 31 | 11430 | -0.044416 |
| 1 5 6 1 | 7 3 1 3 | 59 31 | 11483 | -0.043206 |
| 4 5 7 1 | 1 3 1 3 | 66 31 | 11490 | -0.041394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.196248
Printed all double excitations greater than 0.038557
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.1534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8952 %
Double Excitation Contribution : 5.1048 %
||T1||/||T2|| : 4.3115
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 | | 0.958105 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 5 3 3 | 19 33 | 11579 | -0.048728 |
| 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | 0.103817 |
| 5 5 2 1 | 13 4 1 3 | 34 32 | 11526 | -0.047186 |
| 6 1 1 5 | 3 7 3 2 | 17 76 | 14501 | 0.050552 |
| 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | -0.054096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.194828
Printed all double excitations greater than 0.045188
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.5280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6546 %
Double Excitation Contribution : 6.3454 %
||T1||/||T2|| : 3.8418
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 | | 0.962505 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | -0.062030 |
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.062843 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | -0.053462 |
| 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.154584 |
| 1 1 6 5 | 6 5 1 2 | 58 74 | 14406 | -0.055629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.193551
Printed all double excitations greater than 0.050380
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 52
Start vector guessed from diagonal
... selected element no. 53
Start vector guessed from diagonal
... selected element no. 22
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1778620055 4.8398713668
2 0.9012151591 24.5233119509
3 0.9871043461 26.8604756175
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.135010647701620
@@ 2 2 -198.411657494027992
@@ 2 3 -198.325768307039652
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9198 %
Double Excitation Contribution (+/-): 0.2733 % / 0.8069 %
||T1||/||T2|| : 9.5697
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 | | 0.980639 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.049755 |
| 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.021007 |
| 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.026657 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.198917
Printed all double excitations greater than 0.020786
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.5233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4624 %
Double Excitation Contribution (+/-): 0.5206 % / 1.0170 %
||T1||/||T2|| : 8.0022
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 | | 0.293047 |
| 5 6 | 2 1 | 53 | | 0.933077 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 12 4 1 3 | 33 32 | (+) 11525 | 0.046614 |
| 5 5 2 1 | 12 4 1 3 | 33 32 | (-) 11525 | -0.045237 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.198456
Printed all double excitations greater than 0.024800
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.8605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2519 %
Double Excitation Contribution (+/-): 1.0661 % / 1.6820 %
||T1||/||T2|| : 5.9489
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 | | 0.937738 |
| 5 6 | 2 1 | 53 | | -0.256207 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 7 5 1 2 | 44 72 | (+) 4872 | -0.071248 |
| 5 5 2 1 | 12 4 1 3 | 33 32 | (+) 11525 | -0.038629 |
| 5 5 2 1 | 12 4 1 3 | 33 32 | (-) 11525 | 0.039860 |
| 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | -0.080276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.197233
Printed all double excitations greater than 0.033155
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2291871711 6.2365001700
2 0.9243687351 25.1533528036
3 1.0116352894 27.5279965396
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.083685482010821
@@ 3 2 -198.388503918016198
@@ 3 3 -198.301237363778995
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2365 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2834 %
Double Excitation Contribution : 3.7166 %
||T1||/||T2|| : 5.0898
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 | | 0.969758 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.116636 |
| 7 5 1 1 | 7 8 1 3 | 7 36 | 11771 | -0.041394 |
| 7 5 1 1 | 7 8 2 3 | 14 36 | 11778 | -0.043206 |
| 8 5 2 1 | 1 7 1 3 | 22 35 | 11718 | -0.044416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.196248
Printed all double excitations greater than 0.038557
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.1534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8952 %
Double Excitation Contribution : 5.1048 %
||T1||/||T2|| : 4.3115
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 | | 0.958105 |
+-----------------------------------------------------------------------------+
| 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | 0.103817 |
| 3 5 5 1 | 5 8 2 3 | 50 36 | 11814 | -0.047186 |
| 3 5 5 1 | 4 9 1 3 | 42 37 | 11874 | -0.048728 |
| 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | -0.054096 |
| 5 1 3 5 | 9 11 1 2 | 33 80 | 14789 | 0.050552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.194828
Printed all double excitations greater than 0.045188
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.5280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6546 %
Double Excitation Contribution : 6.3454 %
||T1||/||T2|| : 3.8418
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 | | 0.962505 |
+-----------------------------------------------------------------------------+
| 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | -0.062030 |
| 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.154584 |
| 7 1 1 5 | 6 10 1 2 | 6 79 | 14694 | -0.055629 |
| 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | -0.053462 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.062843 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.193551
Printed all double excitations greater than 0.050380
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1778620055 4.8398713668
2 0.9012151591 24.5233119509
3 0.9871043461 26.8604756175
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.135010647701620
@@ 3 2 -198.411657494027992
@@ 3 3 -198.325768307039652
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9198 %
Double Excitation Contribution (+/-): 0.2733 % / 0.8069 %
||T1||/||T2|| : 9.5697
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 | | 0.980639 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.049755 |
| 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.026657 |
| 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.021007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.198917
Printed all double excitations greater than 0.020786
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.5233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4624 %
Double Excitation Contribution (+/-): 0.5206 % / 1.0170 %
||T1||/||T2|| : 8.0022
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 | | 0.293047 |
| 5 7 | 2 1 | 56 | | 0.933077 |
+-----------------------------------------------------------------------------+
| 3 5 5 1 | 4 8 2 3 | 49 36 | (+) 11813 | 0.046614 |
| 3 5 5 1 | 4 8 2 3 | 49 36 | (-) 11813 | -0.045237 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.198456
Printed all double excitations greater than 0.024800
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.8605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2519 %
Double Excitation Contribution (+/-): 1.0661 % / 1.6820 %
||T1||/||T2|| : 5.9489
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 | | 0.937738 |
| 5 7 | 2 1 | 56 | | -0.256207 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 3 9 1 2 | 57 76 | (+) 5157 | -0.071248 |
| 3 5 5 1 | 4 8 2 3 | 49 36 | (+) 11813 | -0.038629 |
| 3 5 5 1 | 4 8 2 3 | 49 36 | (-) 11813 | 0.039860 |
| 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | -0.080276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.197233
Printed all double excitations greater than 0.033155
*******************************************************************************
--------------------------
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 1.1037679865 30.0350547584
2 1.1085950002 30.1664044829
3 1.1356092801 30.9015004333
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.209104666687722
@@ 4 2 -198.204277652985240
@@ 4 3 -198.177263373051034
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.0351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2489 %
Double Excitation Contribution : 2.7511 %
||T1||/||T2|| : 5.9455
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.341063 |
| 3 2 | 1 1 | 10 | | -0.341063 |
| 6 7 | 1 1 | 37 | | 0.607403 |
| 7 6 | 1 1 | 30 | | -0.607403 |
+-----------------------------------------------------------------------------+
| 6 5 3 1 | 1 9 1 3 | 17 37 | 14898 | 0.053595 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | 14226 | -0.053595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.197230
Printed all double excitations greater than 0.033173
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.1664 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7926 %
Double Excitation Contribution : 3.2074 %
||T1||/||T2|| : 5.4934
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.294703 |
| 3 2 | 1 1 | 10 | | 0.294703 |
| 6 7 | 1 1 | 37 | | 0.629543 |
| 7 6 | 1 1 | 30 | | 0.629543 |
+-----------------------------------------------------------------------------+
| 6 5 3 1 | 1 9 1 3 | 17 37 | 14898 | 0.059211 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | 14226 | 0.059211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.196766
Printed all double excitations greater than 0.035819
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.9015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5426 %
Double Excitation Contribution : 7.4574 %
||T1||/||T2|| : 3.5227
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.620617 |
| 3 2 | 1 1 | 10 | | -0.620617 |
| 6 7 | 1 1 | 37 | | 0.277430 |
| 7 6 | 1 1 | 30 | | 0.277430 |
+-----------------------------------------------------------------------------+
| 6 5 3 1 | 1 9 1 3 | 17 37 | 14898 | 0.070759 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | 14226 | 0.070759 |
| 8 1 1 5 | 2 13 1 2 | 2 82 | 16818 | -0.116546 |
| 6 1 3 5 | 2 10 1 1 | 18 66 | 16146 | -0.116546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.192398
Printed all double excitations greater than 0.054617
*******************************************************************************
--------------------------
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 1.0687856366 29.0831365963
2 1.1045647197 30.0567349736
3 1.1329001887 30.8277823064
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.244087016529562
@@ 4 2 -198.208307933414659
@@ 4 3 -198.179972464449776
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.0831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1956 %
Double Excitation Contribution (+/-): 0.2418 % / 0.5626 %
||T1||/||T2|| : 11.1051
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.437274 |
| 3 2 | 1 1 | 10 | | 0.437274 |
| 6 7 | 1 1 | 37 | | 0.550703 |
| 7 6 | 1 1 | 30 | | 0.550703 |
+-----------------------------------------------------------------------------+
| 6 5 3 1 | 1 9 1 3 | 17 37 | (+) 14898 | 0.018685 |
| 6 5 3 1 | 1 9 1 3 | 17 37 | (-) 14898 | -0.020085 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | (+) 14226 | 0.018685 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | (-) 14226 | -0.020085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.199194
Printed all double excitations greater than 0.017937
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.0567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9734 %
Double Excitation Contribution (+/-): 0.3016 % / 0.7250 %
||T1||/||T2|| : 9.8189
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.346043 |
| 3 2 | 1 1 | 10 | | -0.346043 |
| 6 7 | 1 1 | 37 | | 0.611669 |
| 7 6 | 1 1 | 30 | | -0.611669 |
+-----------------------------------------------------------------------------+
| 6 5 3 1 | 1 9 1 3 | 17 37 | (+) 14898 | 0.025112 |
| 6 5 3 1 | 1 9 1 3 | 17 37 | (-) 14898 | -0.026934 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | (+) 14226 | -0.025112 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | (-) 14226 | 0.026934 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.198971
Printed all double excitations greater than 0.020264
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.8278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6474 %
Double Excitation Contribution (+/-): 1.3484 % / 2.0042 %
||T1||/||T2|| : 5.3692
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.546179 |
| 3 2 | 1 1 | 10 | | -0.546179 |
| 6 7 | 1 1 | 37 | | 0.429122 |
| 7 6 | 1 1 | 30 | | 0.429122 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 52 15 | (+) 1004 | 0.053520 |
| 3 5 1 6 | 1 4 3 1 | 15 55 | (+) 3687 | 0.053520 |
| 6 5 3 1 | 1 9 1 3 | 17 37 | (+) 14898 | 0.039832 |
| 6 5 3 1 | 1 9 1 3 | 17 37 | (-) 14898 | -0.042451 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | (+) 14226 | 0.039832 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | (-) 14226 | -0.042451 |
| 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | 0.057947 |
| 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | 0.057947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.196619
Printed all double excitations greater than 0.036620
*******************************************************************************
--------------------------
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. 29
Start vector guessed from diagonal
... selected element no. 83
Start vector guessed from diagonal
... selected element no. 90
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6257549417 17.0276581401
2 0.9677173695 26.3329291484
3 1.0405298112 28.3142564733
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.687117711447996
@@ 5 2 -198.345155283644431
@@ 5 3 -198.272342841999574
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.0277 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9253 %
Double Excitation Contribution : 3.0747 %
||T1||/||T2|| : 5.6146
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 | | 0.203645 |
| 3 7 | 1 1 | 90 | | 0.203645 |
| 5 1 | 1 3 | 29 | | 0.925222 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.088287 |
| 5 1 1 1 | 11 4 3 3 | 39 30 | 2823 | -0.037617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.196901
Printed all double excitations greater than 0.035070
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.3329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6904 %
Double Excitation Contribution : 4.3096 %
||T1||/||T2|| : 4.7121
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 | | -0.689874 |
| 3 7 | 1 1 | 90 | | 0.689874 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 1 3 | 12 29 | 2700 | -0.080743 |
| 5 1 1 1 | 5 3 2 3 | 19 29 | 2707 | 0.080743 |
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | 0.065485 |
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.065485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.195643
Printed all double excitations greater than 0.041519
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.3143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3365 %
Double Excitation Contribution : 5.6635 %
||T1||/||T2|| : 4.0813
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 | | 0.598397 |
| 3 7 | 1 1 | 90 | | 0.598397 |
| 5 1 | 1 3 | 29 | | -0.221993 |
| 5 1 | 2 3 | 30 | | -0.352120 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 1 3 | 12 29 | 2700 | 0.092483 |
| 5 1 1 1 | 5 3 2 3 | 19 29 | 2707 | 0.092483 |
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.061896 |
| 1 6 5 6 | 5 1 1 1 | 61 82 | 7837 | -0.050766 |
| 6 7 2 7 | 5 1 1 1 | 47 89 | 8495 | -0.050766 |
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.061896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.194254
Printed all double excitations greater than 0.047596
*******************************************************************************
--------------------------
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. 29
Start vector guessed from diagonal
... selected element no. 83
Start vector guessed from diagonal
... selected element no. 90
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3594023837 9.7798363493
2 0.9068248580 24.6759596212
3 0.9436040746 25.6767730167
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.953470269437503
@@ 5 2 -198.406047795191881
@@ 5 3 -198.369268578532854
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5038 %
Double Excitation Contribution (+/-): 0.1328 % / 0.3634 %
||T1||/||T2|| : 14.1614
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.978913 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | 0.014791 |
| 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.015288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.199503
Printed all double excitations greater than 0.014088
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.6760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7904 %
Double Excitation Contribution (+/-): 0.5168 % / 0.6928 %
||T1||/||T2|| : 9.0371
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 | | 0.678824 |
| 3 7 | 1 1 | 90 | | 0.678824 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 1 3 | 12 29 | (-) 2700 | 0.037029 |
| 5 1 1 1 | 5 3 2 3 | 19 29 | (-) 2707 | 0.037029 |
| 6 1 1 2 | 1 1 3 1 | 15 22 | (+) 10563 | -0.032133 |
| 7 1 1 3 | 1 1 3 1 | 15 25 | (+) 15391 | -0.032133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.198787
Printed all double excitations greater than 0.021997
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.6768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5114 %
Double Excitation Contribution (+/-): 0.5495 % / 0.9391 %
||T1||/||T2|| : 8.1349
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 | | 0.695908 |
| 3 7 | 1 1 | 90 | | -0.695908 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 1 3 | 12 29 | (-) 2700 | 0.038882 |
| 5 1 1 1 | 5 3 2 3 | 19 29 | (-) 2707 | -0.038882 |
| 1 6 5 6 | 5 1 1 1 | 61 82 | (-) 7837 | 0.026173 |
| 6 7 2 7 | 5 1 1 1 | 47 89 | (-) 8495 | -0.026173 |
| 6 1 1 2 | 1 1 3 1 | 15 22 | (+) 10563 | -0.036310 |
| 7 1 1 3 | 1 1 3 1 | 15 25 | (+) 15391 | 0.036310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.198506
Printed all double excitations greater than 0.024402
*******************************************************************************
--------------------------
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. 22
Start vector guessed from diagonal
... selected element no. 53
Start vector guessed from diagonal
... selected element no. 54
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3954795890 10.7615470444
2 0.8396507165 22.8480582478
3 1.0566246668 28.7522197741
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.917393064120688
@@ 6 2 -198.473221936694557
@@ 6 3 -198.256247986354168
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9182 %
Double Excitation Contribution : 5.0818 %
||T1||/||T2|| : 4.3218
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 22 | | 0.963485 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.150310 |
| 5 1 1 2 | 8 1 1 1 | 8 22 | 2024 | -0.052858 |
| 7 5 3 6 | 7 13 1 1 | 56 64 | 6104 | -0.049463 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.058258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.194852
Printed all double excitations greater than 0.045086
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8481 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3209 %
Double Excitation Contribution : 4.6791 %
||T1||/||T2|| : 4.5135
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 | | 0.969578 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.113341 |
| 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | -0.047305 |
| 1 2 5 1 | 5 7 2 3 | 74 21 | 1994 | -0.045494 |
| 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.060279 |
| 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.046236 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.045857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.195265
Printed all double excitations greater than 0.043263
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.7522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1718 %
Double Excitation Contribution : 3.8282 %
||T1||/||T2|| : 5.0122
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 | | 0.880215 |
| 5 2 | 2 1 | 23 | | -0.422367 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 7 7 1 3 | 7 21 | 1927 | 0.078244 |
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | -0.044265 |
| 5 5 1 6 | 3 8 3 1 | 31 59 | 5599 | -0.045586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.196134
Printed all double excitations greater than 0.039131
*******************************************************************************
--------------------------
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. 22
Start vector guessed from diagonal
... selected element no. 53
Start vector guessed from diagonal
... selected element no. 54
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3552027050 9.6655572777
2 0.8194840023 22.2992940401
3 1.0436791017 28.3999530287
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.957669948174441
@@ 6 2 -198.493388650869832
@@ 6 3 -198.269193551439912
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7118 %
Double Excitation Contribution (+/-): 0.2780 % / 1.0103 %
||T1||/||T2|| : 8.7537
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 22 | | 0.980231 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.061176 |
| 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.024741 |
| 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | -0.024232 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.028724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.198708
Printed all double excitations greater than 0.022700
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.2993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3480 %
Double Excitation Contribution (+/-): 0.6154 % / 1.0365 %
||T1||/||T2|| : 7.7158
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 | | 0.980554 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | 0.054914 |
| 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | -0.051921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.198341
Printed all double excitations greater than 0.025706
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.4000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6611 %
Double Excitation Contribution (+/-): 0.4297 % / 0.9092 %
||T1||/||T2|| : 8.5842
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 | | 0.833703 |
| 5 2 | 2 1 | 23 | | -0.529799 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 7 7 1 3 | 7 21 | (-) 1927 | 0.033136 |
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | -0.024797 |
| 2 1 5 1 | 6 4 2 3 | 51 30 | (+) 8551 | -0.038313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.198657
Printed all double excitations greater than 0.023142
*******************************************************************************
--------------------------
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. 25
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 57
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3954795890 10.7615470444
2 0.8396507165 22.8480582478
3 1.0566246668 28.7522197741
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.917393064120688
@@ 7 2 -198.473221936694557
@@ 7 3 -198.256247986354168
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9182 %
Double Excitation Contribution : 5.0818 %
||T1||/||T2|| : 4.3218
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 25 | | 0.963485 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.150310 |
| 5 4 1 2 | 11 1 1 1 | 11 22 | 2027 | -0.052858 |
| 1 5 5 7 | 7 5 1 1 | 63 59 | 5631 | -0.049463 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.058258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.194852
Printed all double excitations greater than 0.045086
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8481 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3209 %
Double Excitation Contribution : 4.6791 %
||T1||/||T2|| : 4.5135
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 | | 0.969578 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.113341 |
| 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | -0.047305 |
| 1 3 5 1 | 8 7 2 3 | 77 21 | 1997 | -0.045494 |
| 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.060279 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.045857 |
| 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.046236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.195265
Printed all double excitations greater than 0.043263
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.7522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1718 %
Double Excitation Contribution : 3.8282 %
||T1||/||T2|| : 5.0122
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 | | 0.880215 |
| 5 3 | 2 1 | 26 | | -0.422367 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 10 7 1 3 | 10 21 | 1930 | 0.078244 |
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | -0.044265 |
| 5 5 1 7 | 2 10 3 1 | 30 64 | 6078 | -0.045586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.196134
Printed all double excitations greater than 0.039131
*******************************************************************************
--------------------------
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. 25
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 57
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3552027050 9.6655572777
2 0.8194840023 22.2992940401
3 1.0436791017 28.3999530287
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.957669948174470
@@ 7 2 -198.493388650869832
@@ 7 3 -198.269193551439912
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7118 %
Double Excitation Contribution (+/-): 0.2780 % / 1.0103 %
||T1||/||T2|| : 8.7537
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 25 | | 0.980231 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.061176 |
| 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.024741 |
| 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.024232 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.028724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.198708
Printed all double excitations greater than 0.022700
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.2993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3480 %
Double Excitation Contribution (+/-): 0.6154 % / 1.0365 %
||T1||/||T2|| : 7.7158
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 | | 0.980554 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | 0.054914 |
| 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | -0.051921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.198341
Printed all double excitations greater than 0.025706
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.4000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6611 %
Double Excitation Contribution (+/-): 0.4297 % / 0.9092 %
||T1||/||T2|| : 8.5842
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 | | 0.833703 |
| 5 3 | 2 1 | 26 | | -0.529799 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 10 7 1 3 | 10 21 | (-) 1930 | 0.033136 |
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | -0.024797 |
| 1 1 7 1 | 9 8 1 3 | 64 34 | (+) 11760 | -0.038313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.198657
Printed all double excitations greater than 0.023142
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 17504
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 30
Start vector guessed from diagonal
... selected element no. 37
Start vector guessed from diagonal
... selected element no. 10
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9668185731 26.3084716531
2 0.9677182487 26.3329530728
3 1.2745295628 34.6817136212
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.346054080087157
@@ 8 2 -198.345154404439512
@@ 8 3 -198.038343090321803
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.3085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8697 %
Double Excitation Contribution : 4.1303 %
||T1||/||T2|| : 4.8178
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 | | -0.690036 |
| 3 6 | 1 1 | 30 | | 0.690068 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.080326 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | -0.080322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.195826
Printed all double excitations greater than 0.040646
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.3330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6904 %
Double Excitation Contribution : 4.3096 %
||T1||/||T2|| : 4.7121
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 | | 0.689817 |
| 3 6 | 1 1 | 30 | | 0.689932 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.080746 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | 0.080733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.195643
Printed all double excitations greater than 0.041519
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.6817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8259 %
Double Excitation Contribution : 6.1741 %
||T1||/||T2|| : 3.8983
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 17 | | 0.684627 |
| 7 2 | 1 1 | 10 | | 0.683954 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | -0.050304 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | -0.050350 |
| 1 3 5 2 | 13 4 2 1 | 82 13 | 1234 | 0.107260 |
| 2 3 6 2 | 7 4 1 1 | 89 13 | 1241 | 0.107374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.193727
Printed all double excitations greater than 0.049696
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 34965
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 30
Start vector guessed from diagonal
... selected element no. 37
Start vector guessed from diagonal
... selected element no. 10
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9436049140 25.6767958582
2 0.9673623205 26.3232677738
3 1.2604225817 34.2978431383
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.369267739123018
@@ 8 2 -198.345510332638298
@@ 8 3 -198.052450071426847
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.6768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5114 %
Double Excitation Contribution (+/-): 0.5495 % / 0.9391 %
||T1||/||T2|| : 8.1350
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 | | 0.695909 |
| 3 6 | 1 1 | 30 | | 0.695906 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.038880 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.038880 |
| 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.036308 |
| 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.036308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.198506
Printed all double excitations greater than 0.024402
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.3233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3166 %
Double Excitation Contribution (+/-): 0.6170 % / 1.0663 %
||T1||/||T2|| : 7.6423
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 | | -0.698838 |
| 3 6 | 1 1 | 30 | | 0.698838 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.040698 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | -0.040699 |
| 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.038032 |
| 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | 0.038033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.198309
Printed all double excitations greater than 0.025949
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.2978 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3613 %
Double Excitation Contribution (+/-): 1.0225 % / 1.6162 %
||T1||/||T2|| : 6.0744
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 17 | | 0.694945 |
| 7 2 | 1 1 | 10 | | 0.694942 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 13 4 2 1 | 82 13 | (+) 1234 | 0.050500 |
| 1 3 5 2 | 13 4 2 1 | 82 13 | (-) 1234 | 0.055282 |
| 2 3 6 2 | 7 4 1 1 | 89 13 | (+) 1241 | 0.050501 |
| 2 3 6 2 | 7 4 1 1 | 89 13 | (-) 1241 | 0.055283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.197344
Printed all double excitations greater than 0.032488
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 95
Number of t2 amplitudes : 20492
Total number of amplitudes in ccsd : 20587
Iter. 1: Coupled cluster RSTAR energy : -199.3128726531559494
Iter. 1: Coupled cluster CCSD energy : -199.3007404600695622
Iter. 2: Coupled cluster CCSD energy : -199.3087137410165610
Iter. 3: Coupled cluster CCSD energy : -199.3104260689306670
Iter. 4: Coupled cluster CCSD energy : -199.3105566934781052
Iter. 5: Coupled cluster CCSD energy : -199.3105826700168564
Iter. 6: Coupled cluster CCSD energy : -199.3105685143784740
Iter. 7: Coupled cluster CCSD energy : -199.3105645076916517
Iter. 8: Coupled cluster CCSD energy : -199.3105635733977579
Iter. 9: Coupled cluster CCSD energy : -199.3105632929735123
Iter. 10: Coupled cluster CCSD energy : -199.3105632426556610
Iter. 11: Coupled cluster CCSD energy : -199.3105632046308244
Iter. 12: Coupled cluster CCSD energy : -199.3105632020535722
CCSD energy converged to within 0.10D-07 is -199.310563202054
Final 2-norm of the CC vector function: 1.78464538D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.7590257569
Total RSTAR energy: -199.3128726532
Total CCSD energy: -199.3105632021
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20587
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6281225195 17.0920832087
2 0.6365800050 17.3222230957
3 0.9710203182 26.4228069547
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.682440682567346
@@ 1 2 -198.673983197080730
@@ 1 3 -198.339542883836600
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.0921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3040 %
Double Excitation Contribution : 99.6960 %
||T1||/||T2|| : 0.0552
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 40 | | -0.015066 |
| 3 3 | 1 1 | 47 | | 0.015066 |
| 6 6 | 1 1 | 82 | | 0.034315 |
| 7 7 | 1 1 | 89 | | -0.034315 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.613350 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.613350 |
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.290247 |
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.290247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.011026
Printed all double excitations greater than 0.199696
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3222 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1133 %
Double Excitation Contribution : 98.8867 %
||T1||/||T2|| : 0.1061
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 | | 0.088076 |
| 6 6 | 1 1 | 82 | | -0.034491 |
| 7 7 | 1 1 | 89 | | -0.034491 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.603906 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.603906 |
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | 0.301436 |
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.301436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.021103
Printed all double excitations greater than 0.198884
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.4228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.2633 %
Double Excitation Contribution : 20.7367 %
||T1||/||T2|| : 1.9551
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 | | -0.858367 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 29 15 | 10619 | -0.112785 |
| 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | -0.334287 |
| 5 5 1 1 | 2 1 3 3 | 30 29 | 10662 | 0.121958 |
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | 0.121189 |
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.121189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9516
Printed all single excitations greater than 0.178060
Printed all double excitations greater than 0.091075
--------------------------
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 0.9243484700 25.1528013599
2 1.0083007240 27.4372584003
3 1.0646219529 28.9698369988
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.386214732095567
@@ 1 2 -198.302262478042394
@@ 1 3 -198.245941249149126
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.1528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3389 %
Double Excitation Contribution (+/-): 0.2191 % / 1.4420 %
||T1||/||T2|| : 7.6942
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 | | 0.937481 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.051413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9389
Printed all single excitations greater than 0.198332
Printed all double excitations greater than 0.025777
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.4373 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1228 %
Double Excitation Contribution (+/-): 0.3064 % / 0.5707 %
||T1||/||T2|| : 10.6302
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 | | 0.438572 |
| 2 2 | 1 1 | 40 | | 0.414021 |
| 3 3 | 1 1 | 47 | | 0.414021 |
| 6 6 | 1 1 | 82 | | 0.444965 |
| 7 7 | 1 1 | 89 | | 0.444965 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 28 27 | (-) 405 | 0.004579 |
| 2 1 2 1 | 1 1 1 3 | 40 27 | (+) 807 | -0.007501 |
| 2 1 2 1 | 1 1 1 3 | 40 27 | (-) 807 | -0.006576 |
| 2 1 2 1 | 1 2 1 3 | 40 28 | (+) 808 | 0.006087 |
| 2 1 2 1 | 1 2 1 3 | 40 28 | (-) 808 | -0.004293 |
| 3 1 3 1 | 1 1 1 3 | 47 27 | (+) 1108 | -0.007501 |
| 3 1 3 1 | 1 1 1 3 | 47 27 | (-) 1108 | -0.006576 |
| 3 1 3 1 | 1 2 1 3 | 47 28 | (+) 1109 | 0.006087 |
| 3 1 3 1 | 1 2 1 3 | 47 28 | (-) 1109 | -0.004293 |
| 5 1 5 1 | 1 1 2 2 | 68 14 | (-) 2292 | 0.005185 |
| 5 1 5 1 | 1 1 2 3 | 68 27 | (+) 2305 | -0.014079 |
| 5 1 5 1 | 2 1 2 3 | 69 27 | (-) 2373 | -0.006413 |
| 5 1 5 1 | 1 2 2 3 | 68 28 | (+) 2306 | 0.003849 |
| 6 1 6 1 | 1 1 1 2 | 82 14 | (-) 3335 | 0.003819 |
| 6 1 6 1 | 1 1 1 3 | 82 27 | (+) 3348 | -0.009008 |
| 6 1 6 1 | 1 2 1 3 | 82 28 | (+) 3349 | 0.006568 |
| 6 1 6 1 | 1 2 1 3 | 82 28 | (-) 3349 | -0.004598 |
| 7 1 7 1 | 1 1 1 2 | 89 14 | (-) 3930 | 0.003819 |
| 7 1 7 1 | 1 1 1 3 | 89 27 | (+) 3943 | -0.009008 |
| 7 1 7 1 | 1 2 1 3 | 89 28 | (+) 3944 | 0.006568 |
| 7 1 7 1 | 1 2 1 3 | 89 28 | (-) 3944 | -0.004598 |
| 3 2 3 2 | 1 1 1 1 | 47 40 | (+) 1121 | -0.010692 |
| 5 2 5 2 | 1 1 2 1 | 68 40 | (+) 2318 | -0.003958 |
| 6 2 6 2 | 1 1 1 1 | 82 40 | (+) 3361 | -0.005784 |
| 6 2 6 2 | 1 3 1 1 | 82 42 | (-) 3363 | 0.003794 |
| 7 2 7 2 | 1 1 1 1 | 89 40 | (+) 3956 | -0.012485 |
| 5 3 5 3 | 1 1 2 1 | 68 47 | (+) 2325 | -0.003958 |
| 6 3 6 3 | 1 1 1 1 | 82 47 | (+) 3368 | -0.012485 |
| 7 3 7 3 | 1 1 1 1 | 89 47 | (+) 3963 | -0.005784 |
| 7 3 7 3 | 1 3 1 1 | 89 49 | (-) 3965 | 0.003794 |
| 6 5 6 5 | 1 1 1 2 | 82 68 | (+) 3389 | -0.004133 |
| 7 5 7 5 | 1 1 1 2 | 89 68 | (+) 3984 | -0.004133 |
| 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | -0.014050 |
| 6 2 5 1 | 1 2 2 3 | 45 16 | (-) 5566 | -0.003933 |
| 5 2 6 1 | 1 1 1 2 | 52 8 | (-) 5894 | -0.005938 |
| 5 2 6 1 | 1 1 1 3 | 52 15 | (+) 5901 | -0.012883 |
| 5 2 6 1 | 1 1 1 3 | 52 15 | (-) 5901 | 0.015017 |
| 5 2 6 1 | 2 1 1 3 | 53 15 | (+) 5953 | 0.003987 |
| 5 2 6 1 | 2 1 1 3 | 53 15 | (-) 5953 | -0.005254 |
| 5 2 6 1 | 1 2 1 3 | 52 16 | (-) 5902 | 0.005217 |
| 5 1 6 2 | 1 1 1 1 | 52 22 | (-) 5908 | 0.008149 |
| 5 1 6 2 | 1 3 1 1 | 52 24 | (-) 5910 | -0.004032 |
| 5 4 6 3 | 1 1 1 1 | 52 35 | (-) 5921 | 0.004032 |
| 5 6 6 5 | 1 1 1 2 | 52 45 | (-) 5931 | -0.006070 |
| 5 5 6 6 | 2 1 1 1 | 53 52 | (-) 5990 | 0.004152 |
| 7 3 5 1 | 1 2 2 3 | 45 16 | (-) 7912 | -0.003933 |
| 5 3 7 1 | 1 1 1 2 | 55 8 | (-) 8399 | -0.005938 |
| 5 3 7 1 | 1 1 1 3 | 55 15 | (+) 8406 | -0.012883 |
| 5 3 7 1 | 1 1 1 3 | 55 15 | (-) 8406 | 0.015017 |
| 5 3 7 1 | 2 1 1 3 | 56 15 | (+) 8461 | 0.003987 |
| 5 3 7 1 | 2 1 1 3 | 56 15 | (-) 8461 | -0.005254 |
| 5 3 7 1 | 1 2 1 3 | 55 16 | (-) 8407 | 0.005217 |
| 5 4 7 2 | 1 1 1 1 | 55 22 | (-) 8413 | 0.004032 |
| 5 1 7 3 | 1 1 1 1 | 55 25 | (-) 8416 | 0.008149 |
| 5 1 7 3 | 1 3 1 1 | 55 27 | (-) 8418 | 0.004032 |
| 5 7 7 5 | 1 1 1 2 | 55 45 | (-) 8436 | -0.006070 |
| 5 5 7 7 | 2 1 1 1 | 56 55 | (-) 8501 | 0.004152 |
| 6 3 7 2 | 1 1 1 1 | 37 10 | (+) 9928 | 0.006862 |
| 7 2 6 3 | 1 1 1 1 | 30 17 | (+) 9704 | 0.006862 |
| 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | -0.014699 |
| 5 5 1 1 | 1 2 3 2 | 29 16 | (-) 10620 | 0.006180 |
| 5 5 1 1 | 2 1 3 3 | 30 29 | (-) 10662 | 0.016366 |
| 6 5 2 1 | 1 1 1 2 | 43 15 | (-) 11116 | 0.005957 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | (+) 11130 | 0.012262 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 11130 | -0.015226 |
| 6 5 2 1 | 1 2 1 3 | 43 30 | (+) 11131 | -0.005322 |
| 6 5 2 1 | 1 2 1 3 | 43 30 | (-) 11131 | 0.006665 |
| 7 5 3 1 | 1 1 1 2 | 50 15 | (-) 11438 | 0.005957 |
| 7 5 3 1 | 1 1 1 3 | 50 29 | (+) 11452 | 0.012262 |
| 7 5 3 1 | 1 1 1 3 | 50 29 | (-) 11452 | -0.015226 |
| 7 5 3 1 | 1 2 1 3 | 50 30 | (+) 11453 | -0.005322 |
| 7 5 3 1 | 1 2 1 3 | 50 30 | (-) 11453 | 0.006665 |
| 1 5 5 1 | 1 1 2 3 | 70 29 | (-) 12642 | -0.014592 |
| 1 5 5 1 | 1 2 2 3 | 70 30 | (-) 12643 | 0.006876 |
| 2 5 6 1 | 1 1 1 2 | 83 15 | (-) 13616 | 0.008125 |
| 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | -0.015159 |
| 2 5 6 1 | 1 2 1 3 | 83 30 | (-) 13631 | 0.007995 |
| 3 5 7 1 | 1 1 1 2 | 90 15 | (-) 14218 | 0.008125 |
| 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | -0.015159 |
| 3 5 7 1 | 1 2 1 3 | 90 30 | (-) 14233 | 0.007995 |
| 7 6 3 2 | 1 1 1 1 | 50 43 | (+) 11466 | -0.005437 |
| 2 1 6 5 | 1 1 1 2 | 83 70 | (+) 13671 | -0.004379 |
| 2 1 6 5 | 2 1 1 2 | 84 70 | (-) 13754 | 0.004375 |
| 3 1 7 5 | 1 1 1 2 | 90 70 | (+) 14273 | -0.004379 |
| 3 1 7 5 | 2 1 1 2 | 91 70 | (-) 14363 | 0.004375 |
| 3 2 7 6 | 1 1 1 1 | 90 83 | (+) 14286 | -0.008764 |
| 5 6 2 1 | 1 1 1 2 | 22 8 | (-) 15093 | -0.004524 |
| 5 6 2 1 | 1 1 1 3 | 22 15 | (-) 15100 | 0.009826 |
| 2 5 5 2 | 1 1 2 1 | 46 22 | (-) 15911 | 0.006747 |
| 5 7 3 1 | 1 1 1 2 | 25 8 | (-) 17508 | -0.004524 |
| 5 7 3 1 | 1 1 1 3 | 25 15 | (-) 17515 | 0.009826 |
| 3 5 5 3 | 1 1 2 1 | 46 25 | (-) 18260 | 0.006747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.199121
Printed all double excitations greater than 0.003746
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.9698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0867 %
Double Excitation Contribution (+/-): 0.1831 % / 0.7302 %
||T1||/||T2|| : 10.4161
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 40 | | 0.466166 |
| 3 3 | 1 1 | 47 | | -0.466166 |
| 6 6 | 1 1 | 82 | | 0.525874 |
| 7 7 | 1 1 | 89 | | -0.525874 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | -0.020371 |
| 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | -0.019558 |
| 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | 0.019558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.199085
Printed all double excitations greater than 0.019113
*******************************************************************************
--------------------------
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 0.2261233633 6.1531297188
2 0.9325666823 25.3764302947
3 1.0262991450 27.9270203488
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.084439838710693
@@ 2 2 -198.377996519707665
@@ 2 3 -198.284264057060170
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8770 %
Double Excitation Contribution : 5.1230 %
||T1||/||T2|| : 4.3035
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 | | 0.962039 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.159187 |
| 6 5 1 1 | 6 3 1 3 | 6 31 | 11430 | -0.046911 |
| 1 5 6 1 | 7 2 1 3 | 59 30 | 11415 | -0.046791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.194810
Printed all double excitations greater than 0.045268
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.3764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7106 %
Double Excitation Contribution : 5.2894 %
||T1||/||T2|| : 4.2315
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 | | 0.198232 |
| 5 6 | 2 1 | 53 | | 0.939984 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.058185 |
| 6 5 5 5 | 7 7 1 2 | 44 74 | 5008 | -0.047461 |
| 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | 0.084086 |
| 5 5 2 1 | 13 4 1 3 | 34 32 | 11526 | -0.048003 |
| 6 1 1 5 | 3 7 3 2 | 17 76 | 14501 | 0.057087 |
| 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | -0.047803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.194639
Printed all double excitations greater than 0.045997
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.9270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2968 %
Double Excitation Contribution : 7.7032 %
||T1||/||T2|| : 3.4614
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 | | 0.940700 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 7 5 1 2 | 44 72 | 4872 | 0.060089 |
| 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | -0.064237 |
| 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.178446 |
| 1 1 6 5 | 6 5 1 2 | 58 74 | 14406 | -0.058542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.192142
Printed all double excitations greater than 0.055509
*******************************************************************************
--------------------------
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 0.1746415185 4.7522374597
2 0.9043873804 24.6096324832
3 1.0024507193 27.2780716741
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.135921683524685
@@ 2 2 -198.406175821636253
@@ 2 3 -198.308112482764045
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7372 %
Double Excitation Contribution (+/-): 0.1971 % / 1.0656 %
||T1||/||T2|| : 8.8426
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 | | 0.978827 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.062975 |
| 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.031047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.198733
Printed all double excitations greater than 0.022475
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.6096 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5289 %
Double Excitation Contribution (+/-): 0.3294 % / 1.1417 %
||T1||/||T2|| : 8.1840
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 | | 0.376043 |
| 5 6 | 2 1 | 53 | | 0.901067 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 7 5 1 2 | 44 72 | (-) 4872 | 0.027487 |
| 5 5 2 1 | 12 4 1 3 | 33 32 | (+) 11525 | 0.033925 |
| 5 5 2 1 | 12 4 1 3 | 33 32 | (-) 11525 | -0.039372 |
| 6 1 1 5 | 3 7 3 2 | 17 76 | (-) 14501 | -0.026858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.198523
Printed all double excitations greater than 0.024258
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.2781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7408 %
Double Excitation Contribution (+/-): 0.7446 % / 2.5145 %
||T1||/||T2|| : 5.4482
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 | | 0.896850 |
| 5 6 | 2 1 | 53 | | -0.338960 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 7 5 1 2 | 44 72 | (+) 4872 | -0.059070 |
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | 0.076568 |
| 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | -0.093541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.196714
Printed all double excitations greater than 0.036106
*******************************************************************************
--------------------------
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 0.2261233633 6.1531297188
2 0.9325666823 25.3764302947
3 1.0262991450 27.9270203488
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.084439838710722
@@ 3 2 -198.377996519707693
@@ 3 3 -198.284264057060170
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8770 %
Double Excitation Contribution : 5.1230 %
||T1||/||T2|| : 4.3035
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 | | 0.962039 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 1 3 | 7 35 | 11703 | -0.046791 |
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.159187 |
| 8 5 2 1 | 1 7 1 3 | 22 35 | 11718 | -0.046911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.194810
Printed all double excitations greater than 0.045268
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.3764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7106 %
Double Excitation Contribution : 5.2894 %
||T1||/||T2|| : 4.2315
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 | | 0.198232 |
| 5 7 | 2 1 | 56 | | 0.939984 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.058185 |
| 5 5 7 5 | 3 11 1 2 | 57 78 | 5293 | -0.047461 |
| 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | 0.084086 |
| 3 5 5 1 | 5 8 2 3 | 50 36 | 11814 | -0.048003 |
| 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | -0.047803 |
| 5 1 3 5 | 9 11 1 2 | 33 80 | 14789 | 0.057087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.194639
Printed all double excitations greater than 0.045997
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.9270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2968 %
Double Excitation Contribution : 7.7032 %
||T1||/||T2|| : 3.4614
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 | | 0.940700 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 3 9 1 2 | 57 76 | 5157 | 0.060089 |
| 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | -0.064237 |
| 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.178446 |
| 7 1 1 5 | 6 10 1 2 | 6 79 | 14694 | -0.058542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.192142
Printed all double excitations greater than 0.055509
*******************************************************************************
--------------------------
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 0.1746415185 4.7522374597
2 0.9043873804 24.6096324832
3 1.0024507193 27.2780716741
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.135921683524685
@@ 3 2 -198.406175821636253
@@ 3 3 -198.308112482764045
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7372 %
Double Excitation Contribution (+/-): 0.1971 % / 1.0656 %
||T1||/||T2|| : 8.8426
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 | | 0.978827 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.062975 |
| 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.031047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.198733
Printed all double excitations greater than 0.022475
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.6096 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5289 %
Double Excitation Contribution (+/-): 0.3294 % / 1.1417 %
||T1||/||T2|| : 8.1840
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 | | 0.376043 |
| 5 7 | 2 1 | 56 | | 0.901067 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 3 9 1 2 | 57 76 | (-) 5157 | 0.027487 |
| 3 5 5 1 | 4 8 2 3 | 49 36 | (+) 11813 | 0.033925 |
| 3 5 5 1 | 4 8 2 3 | 49 36 | (-) 11813 | -0.039372 |
| 5 1 3 5 | 9 11 1 2 | 33 80 | (-) 14789 | -0.026858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.198523
Printed all double excitations greater than 0.024258
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.2781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7408 %
Double Excitation Contribution (+/-): 0.7446 % / 2.5145 %
||T1||/||T2|| : 5.4482
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 | | 0.896850 |
| 5 7 | 2 1 | 56 | | -0.338960 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 3 9 1 2 | 57 76 | (+) 5157 | -0.059070 |
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | 0.076568 |
| 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | -0.093541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.196714
Printed all double excitations greater than 0.036106
*******************************************************************************
--------------------------
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 0.6281225009 17.0920827020
2 1.1013472071 29.9691820007
3 1.1040685266 30.0432328712
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.682440701188909
@@ 4 2 -198.209215994963017
@@ 4 3 -198.206494675461300
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.0921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1581 %
Double Excitation Contribution : 99.8419 %
||T1||/||T2|| : 0.0398
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.010862 |
| 3 2 | 1 1 | 10 | | 0.010862 |
| 6 7 | 1 1 | 37 | | -0.024748 |
| 7 6 | 1 1 | 30 | | -0.024748 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.884815 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.418719 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.007952
Printed all double excitations greater than 0.199842
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.9692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9310 %
Double Excitation Contribution : 3.0690 %
||T1||/||T2|| : 5.6200
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.426875 |
| 3 2 | 1 1 | 10 | | -0.426875 |
| 6 7 | 1 1 | 37 | | 0.548972 |
| 7 6 | 1 1 | 30 | | -0.548972 |
+-----------------------------------------------------------------------------+
| 6 5 3 1 | 1 9 1 3 | 17 37 | 14898 | 0.042076 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | 14226 | -0.042076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.196907
Printed all double excitations greater than 0.035037
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.0432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2411 %
Double Excitation Contribution : 5.7589 %
||T1||/||T2|| : 4.0453
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.425414 |
| 3 2 | 1 1 | 10 | | 0.425414 |
| 6 7 | 1 1 | 37 | | 0.537945 |
| 7 6 | 1 1 | 30 | | 0.537945 |
+-----------------------------------------------------------------------------+
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.139201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.194156
Printed all double excitations greater than 0.047995
*******************************************************************************
--------------------------
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 0.6115946005 16.6423356545
2 1.0646232518 28.9698723427
3 1.0917005046 29.7066818720
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.698968601569845
@@ 4 2 -198.245939950285901
@@ 4 3 -198.218862697484951
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6024 %
Double Excitation Contribution (+/-): 0.1230 % / 99.2745 %
||T1||/||T2|| : 0.0779
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.017343 |
| 3 2 | 1 1 | 10 | | -0.017343 |
| 6 7 | 1 1 | 37 | | -0.049614 |
| 7 6 | 1 1 | 30 | | 0.049614 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.903249 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.368474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.015523
Printed all double excitations greater than 0.199397
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.9699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0867 %
Double Excitation Contribution (+/-): 0.1834 % / 0.7299 %
||T1||/||T2|| : 10.4162
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.466166 |
| 3 2 | 1 1 | 10 | | 0.466166 |
| 6 7 | 1 1 | 37 | | 0.525874 |
| 7 6 | 1 1 | 30 | | 0.525874 |
+-----------------------------------------------------------------------------+
| 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | -0.019539 |
| 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | -0.019539 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.199085
Printed all double excitations greater than 0.019113
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.7067 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5615 %
Double Excitation Contribution (+/-): 0.1634 % / 7.2750 %
||T1||/||T2|| : 3.5276
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.455662 |
| 3 2 | 1 1 | 10 | | -0.455662 |
| 6 7 | 1 1 | 37 | | 0.504025 |
| 7 6 | 1 1 | 30 | | -0.504025 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.079974 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.228951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.192418
Printed all double excitations greater than 0.054547
*******************************************************************************
--------------------------
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 0.6225732343 16.9410794771
2 0.9747577205 26.5245068440
3 1.0525204777 28.6405391071
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.687989967764366
@@ 5 2 -198.335805481559476
@@ 5 3 -198.258042724370256
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.9411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6118 %
Double Excitation Contribution : 4.3882 %
||T1||/||T2|| : 4.6678
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 | | 0.202577 |
| 3 7 | 1 1 | 90 | | 0.202577 |
| 5 1 | 1 3 | 29 | | 0.917376 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.117410 |
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.046677 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.046677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.195563
Printed all double excitations greater than 0.041896
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.5245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3038 %
Double Excitation Contribution : 4.6962 %
||T1||/||T2|| : 4.5049
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 | | -0.685454 |
| 3 7 | 1 1 | 90 | | 0.685454 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 1 3 | 12 29 | 2700 | -0.075319 |
| 5 1 1 1 | 5 3 2 3 | 19 29 | 2707 | 0.075319 |
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | 0.062245 |
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.062245 |
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | -0.048107 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.048107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.195247
Printed all double excitations greater than 0.043341
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.6405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.2553 %
Double Excitation Contribution : 11.7447 %
||T1||/||T2|| : 2.7413
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 | | 0.558946 |
| 3 7 | 1 1 | 90 | | 0.558946 |
| 5 1 | 1 2 | 15 | | -0.257919 |
| 5 1 | 1 3 | 29 | | -0.204479 |
| 5 1 | 2 3 | 30 | | -0.373246 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 1 3 | 12 29 | 2700 | 0.075825 |
| 5 1 1 1 | 5 3 2 3 | 19 29 | 2707 | 0.075825 |
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | -0.096657 |
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.158883 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.158883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.187889
Printed all double excitations greater than 0.068541
*******************************************************************************
--------------------------
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 0.3469960577 9.4422430461
2 0.6901126476 18.7789204025
3 0.6926579272 18.8481809826
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.963567144326817
@@ 5 2 -198.620450554436161
@@ 5 3 -198.617905274873920
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4248 %
Double Excitation Contribution (+/-): 0.1200 % / 0.4551 %
||T1||/||T2|| : 13.1476
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.977742 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | -0.004015 |
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.009407 |
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | 0.011552 |
| 5 1 1 1 | 2 2 2 2 | 16 15 | (-) 1360 | 0.008049 |
| 5 1 1 1 | 3 2 2 2 | 17 15 | (-) 1361 | 0.005314 |
| 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | 0.004129 |
| 5 1 1 1 | 8 2 2 2 | 22 15 | (-) 1366 | 0.003217 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.008421 |
| 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.008421 |
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1452 | -0.003467 |
| 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | 0.013768 |
| 5 1 1 1 | 4 3 1 3 | 4 29 | (-) 2692 | -0.004635 |
| 5 1 1 1 | 13 3 1 3 | 13 29 | (-) 2701 | -0.004607 |
| 5 1 1 1 | 6 3 2 3 | 20 29 | (-) 2708 | -0.004607 |
| 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.013491 |
| 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.006532 |
| 5 1 1 1 | 1 4 1 3 | 1 30 | (-) 2785 | -0.005465 |
| 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.006340 |
| 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.006340 |
| 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.009993 |
| 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.005621 |
| 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | 0.003385 |
| 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | 0.003385 |
| 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | 0.010428 |
| 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.008921 |
| 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | -0.006386 |
| 5 1 1 1 | 4 11 3 3 | 32 37 | (-) 3488 | 0.003740 |
| 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.008258 |
| 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.004751 |
| 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.004290 |
| 7 1 3 1 | 6 3 1 3 | 55 29 | (-) 2743 | -0.004194 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.005582 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.006949 |
| 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | -0.003139 |
| 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | 0.003700 |
| 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | 0.003853 |
| 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.006418 |
| 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | 0.003853 |
| 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.006418 |
| 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.004290 |
| 1 1 5 1 | 6 3 1 3 | 62 29 | (-) 2750 | -0.004194 |
| 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.003914 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.005582 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.006949 |
| 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | -0.003139 |
| 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | 0.003700 |
| 2 1 6 1 | 1 2 1 3 | 83 28 | (-) 2675 | -0.003155 |
| 2 1 6 1 | 3 2 1 3 | 85 28 | (+) 2677 | 0.005704 |
| 2 1 6 1 | 5 2 1 3 | 87 28 | (+) 2679 | -0.003133 |
| 3 1 7 1 | 6 2 1 3 | 95 28 | (-) 2687 | 0.005101 |
| 3 1 7 1 | 7 2 1 3 | 96 28 | (-) 2688 | -0.004934 |
| 5 2 1 2 | 12 4 2 1 | 26 43 | (-) 4058 | -0.003336 |
| 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | 0.005149 |
| 1 2 5 2 | 13 3 2 1 | 82 42 | (+) 4018 | 0.003501 |
| 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | 0.004528 |
| 2 2 6 2 | 4 3 1 1 | 86 42 | (+) 4022 | 0.003036 |
| 2 2 6 2 | 4 3 1 1 | 86 42 | (-) 4022 | 0.003708 |
| 5 3 1 3 | 5 4 2 1 | 19 50 | (-) 4723 | -0.003336 |
| 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | 0.005149 |
| 1 3 5 3 | 6 3 2 1 | 75 49 | (+) 4683 | 0.003501 |
| 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | 0.004528 |
| 1 3 5 3 | 10 3 2 1 | 79 49 | (+) 4687 | 0.003036 |
| 1 3 5 3 | 10 3 2 1 | 79 49 | (-) 4687 | 0.003708 |
| 7 5 3 5 | 6 2 1 2 | 55 69 | (-) 6583 | 0.003577 |
| 7 5 3 5 | 6 6 1 2 | 55 73 | (-) 6967 | 0.003218 |
| 1 5 5 5 | 1 2 1 2 | 57 69 | (-) 6585 | -0.003288 |
| 1 5 5 5 | 3 2 1 2 | 59 69 | (-) 6587 | 0.003217 |
| 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | -0.006391 |
| 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | 0.003890 |
| 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | 0.005480 |
| 6 6 2 6 | 2 1 1 1 | 44 82 | (+) 7820 | -0.003078 |
| 6 6 2 6 | 2 1 1 1 | 44 82 | (-) 7820 | -0.004386 |
| 6 6 2 6 | 4 1 1 1 | 46 82 | (+) 7822 | 0.003737 |
| 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | 0.004723 |
| 6 6 2 6 | 1 2 1 1 | 43 83 | (+) 7915 | 0.004513 |
| 6 6 2 6 | 1 2 1 1 | 43 83 | (-) 7915 | 0.003455 |
| 6 6 2 6 | 2 3 1 1 | 44 84 | (-) 8012 | 0.003389 |
| 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.007942 |
| 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.010252 |
| 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | 0.003890 |
| 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | 0.005480 |
| 5 7 1 7 | 9 1 3 1 | 37 89 | (+) 8485 | -0.003078 |
| 5 7 1 7 | 9 1 3 1 | 37 89 | (-) 8485 | -0.004386 |
| 5 7 1 7 | 11 1 3 1 | 39 89 | (+) 8487 | 0.003737 |
| 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | 0.004723 |
| 5 7 1 7 | 8 2 3 1 | 36 90 | (+) 8580 | 0.004513 |
| 5 7 1 7 | 8 2 3 1 | 36 90 | (-) 8580 | 0.003455 |
| 5 7 1 7 | 9 3 3 1 | 37 91 | (-) 8677 | 0.003389 |
| 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.007942 |
| 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.010252 |
| 5 2 2 1 | 3 2 1 3 | 24 16 | (-) 10164 | -0.003262 |
| 5 2 2 1 | 14 2 1 3 | 35 16 | (-) 10175 | 0.003262 |
| 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.007918 |
| 1 2 6 1 | 3 2 1 3 | 55 16 | (-) 10195 | -0.003065 |
| 4 2 7 1 | 1 2 1 3 | 66 16 | (-) 10206 | 0.003065 |
| 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.004410 |
| 6 1 1 2 | 2 1 2 1 | 9 22 | (-) 10557 | -0.004099 |
| 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.009331 |
| 6 1 1 2 | 4 1 3 1 | 18 22 | (-) 10566 | -0.003061 |
| 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.004978 |
| 2 1 5 2 | 1 1 2 1 | 46 22 | (-) 10594 | -0.003484 |
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.005373 |
| 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.003665 |
| 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.005502 |
| 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.006023 |
| 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.004198 |
| 8 3 2 1 | 1 2 1 3 | 22 16 | (-) 14786 | 0.003262 |
| 5 3 3 1 | 3 2 1 3 | 27 16 | (-) 14791 | 0.003262 |
| 3 3 5 1 | 7 2 2 3 | 52 16 | (-) 14816 | 0.003065 |
| 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.007918 |
| 1 3 7 1 | 3 2 1 3 | 58 16 | (-) 14822 | 0.003065 |
| 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.004410 |
| 7 1 1 3 | 2 1 2 1 | 9 25 | (-) 15385 | -0.004099 |
| 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.009331 |
| 7 1 1 3 | 4 1 3 1 | 18 25 | (-) 15394 | -0.003061 |
| 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.004978 |
| 3 1 5 3 | 1 1 2 1 | 46 25 | (-) 15422 | -0.003484 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.005373 |
| 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.003665 |
| 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.005502 |
| 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.006023 |
| 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.004198 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.199424
Printed all double excitations greater than 0.003034
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2518 %
Double Excitation Contribution (+/-): 0.1195 % / 98.6287 %
||T1||/||T2|| : 0.1126
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 | | -0.072959 |
| 3 7 | 1 1 | 90 | | 0.072959 |
| 6 2 | 1 1 | 43 | | 0.026106 |
| 7 3 | 1 1 | 50 | | -0.026106 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.689578 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | 0.689578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.022377
Printed all double excitations greater than 0.198744
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.8482 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7392 %
Double Excitation Contribution (+/-): 0.1149 % / 98.1459 %
||T1||/||T2|| : 0.1330
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 | | -0.081439 |
| 3 7 | 1 1 | 90 | | -0.081439 |
| 5 1 | 1 2 | 15 | | -0.036038 |
| 5 1 | 1 3 | 29 | | -0.034803 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.687739 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.687739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.026376
Printed all double excitations greater than 0.198253
*******************************************************************************
--------------------------
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 0.3805700538 10.3558379539
2 0.8495947700 23.1186497085
3 0.9554856374 26.0000867860
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.929993148210940
@@ 6 2 -198.460968432082467
@@ 6 3 -198.355077564667567
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2565 %
Double Excitation Contribution : 9.7435 %
||T1||/||T2|| : 3.0436
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 22 | | 0.938676 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.251721 |
| 6 2 2 1 | 2 4 1 2 | 44 11 | 1004 | -0.064837 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.063919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.190007
Printed all double excitations greater than 0.062429
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3292 %
Double Excitation Contribution : 4.6708 %
||T1||/||T2|| : 4.5177
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 | | 0.965763 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.105364 |
| 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.053341 |
| 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.047426 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.052210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.195273
Printed all double excitations greater than 0.043224
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.0001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.3578 %
Double Excitation Contribution : 88.6422 %
||T1||/||T2|| : 0.3580
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 | | 0.201745 |
| 5 2 | 1 1 | 22 | | 0.237935 |
| 5 2 | 2 1 | 23 | | -0.103426 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | -0.893502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9520
Printed all single excitations greater than 0.067403
Printed all double excitations greater than 0.188300
*******************************************************************************
--------------------------
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 0.3485523307 9.4845913878
2 0.8268239457 22.4990240617
3 0.8868809255 24.1332576114
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.962010871361088
@@ 6 2 -198.483739256308269
@@ 6 3 -198.423682276584060
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1425 %
Double Excitation Contribution (+/-): 0.1740 % / 1.6835 %
||T1||/||T2|| : 7.2688
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 22 | | 0.976433 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.096575 |
| 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.028985 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.030310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.198134
Printed all double excitations greater than 0.027258
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.4990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3074 %
Double Excitation Contribution (+/-): 0.4080 % / 1.2846 %
||T1||/||T2|| : 7.6211
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 | | 0.973604 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | 0.052077 |
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | -0.050869 |
| 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | -0.041815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.198300
Printed all double excitations greater than 0.026020
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.1333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.6039 %
Double Excitation Contribution (+/-): 2.2892 % / 76.1069 %
||T1||/||T2|| : 0.5250
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 | | -0.093465 |
| 1 6 | 2 1 | 54 | | 0.294520 |
| 5 2 | 1 1 | 22 | | 0.300620 |
| 5 2 | 2 1 | 23 | | -0.119938 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | -0.827775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9410
Printed all single excitations greater than 0.092960
Printed all double excitations greater than 0.177083
*******************************************************************************
--------------------------
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 0.3805700538 10.3558379539
2 0.8495947700 23.1186497085
3 0.9554856374 26.0000867860
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.929993148210940
@@ 7 2 -198.460968432082467
@@ 7 3 -198.355077564667567
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2565 %
Double Excitation Contribution : 9.7435 %
||T1||/||T2|| : 3.0436
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 25 | | 0.938676 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.251721 |
| 6 3 2 1 | 5 4 1 2 | 47 11 | 1007 | -0.064837 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.063919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.190007
Printed all double excitations greater than 0.062429
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3292 %
Double Excitation Contribution : 4.6708 %
||T1||/||T2|| : 4.5177
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 | | 0.965763 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.105364 |
| 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.053341 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.052210 |
| 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.047426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.195273
Printed all double excitations greater than 0.043224
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.0001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.3578 %
Double Excitation Contribution : 88.6422 %
||T1||/||T2|| : 0.3580
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 | | 0.201745 |
| 5 3 | 1 1 | 25 | | 0.237935 |
| 5 3 | 2 1 | 26 | | -0.103426 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | -0.893502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9520
Printed all single excitations greater than 0.067403
Printed all double excitations greater than 0.188300
*******************************************************************************
--------------------------
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 0.3485523307 9.4845913878
2 0.8268239457 22.4990240617
3 0.8868809255 24.1332576114
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.962010871361088
@@ 7 2 -198.483739256308269
@@ 7 3 -198.423682276584088
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1425 %
Double Excitation Contribution (+/-): 0.1740 % / 1.6835 %
||T1||/||T2|| : 7.2688
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 25 | | 0.976433 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.096575 |
| 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.028985 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.030310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.198134
Printed all double excitations greater than 0.027258
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.4990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3074 %
Double Excitation Contribution (+/-): 0.4080 % / 1.2846 %
||T1||/||T2|| : 7.6211
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 | | 0.973604 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | 0.052077 |
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | -0.050869 |
| 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | -0.041815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.198300
Printed all double excitations greater than 0.026020
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.1333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.6039 %
Double Excitation Contribution (+/-): 2.2892 % / 76.1069 %
||T1||/||T2|| : 0.5250
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 | | -0.093465 |
| 1 7 | 2 1 | 57 | | 0.294520 |
| 5 3 | 1 1 | 25 | | 0.300620 |
| 5 3 | 2 1 | 26 | | -0.119938 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | -0.827775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9410
Printed all single excitations greater than 0.092960
Printed all double excitations greater than 0.177083
*******************************************************************************
--------------------------
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 0.6868228706 18.6894010165
2 0.9747590630 26.5245433745
3 0.9753585108 26.5408551809
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.623740331436863
@@ 8 2 -198.335804139087230
@@ 8 3 -198.335204691215836
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.6894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2903 %
Double Excitation Contribution : 99.7097 %
||T1||/||T2|| : 0.0540
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 | | 0.034644 |
| 3 6 | 1 1 | 30 | | -0.034644 |
| 6 3 | 1 1 | 17 | | -0.013831 |
| 7 2 | 1 1 | 10 | | 0.013831 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.693308 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.693308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.010775
Printed all double excitations greater than 0.199710
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.5245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3042 %
Double Excitation Contribution : 4.6958 %
||T1||/||T2|| : 4.5051
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 | | 0.685454 |
| 3 6 | 1 1 | 30 | | 0.685454 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.075313 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | 0.075313 |
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.048114 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | 0.048114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.195248
Printed all double excitations greater than 0.043340
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.5409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9194 %
Double Excitation Contribution : 4.0806 %
||T1||/||T2|| : 4.8483
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 | | -0.686919 |
| 3 6 | 1 1 | 30 | | 0.686920 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.076040 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | -0.076040 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.195877
Printed all double excitations greater than 0.040401
*******************************************************************************
--------------------------
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 0.6901127046 18.7789219542
2 0.9501863310 25.8558853251
3 0.9720838793 26.4517479240
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.620450497411127
@@ 8 2 -198.360376871009294
@@ 8 3 -198.338479322750061
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.7789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2517 %
Double Excitation Contribution (+/-): 0.1195 % / 98.6288 %
||T1||/||T2|| : 0.1126
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 | | -0.072956 |
| 3 6 | 1 1 | 30 | | -0.072956 |
| 6 3 | 1 1 | 17 | | 0.026104 |
| 7 2 | 1 1 | 10 | | 0.026104 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.689580 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.689580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.022376
Printed all double excitations greater than 0.198744
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.8559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6916 %
Double Excitation Contribution (+/-): 0.3508 % / 0.9577 %
||T1||/||T2|| : 8.6849
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 | | 0.691828 |
| 3 6 | 1 1 | 30 | | 0.691828 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.037768 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.037768 |
| 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.029392 |
| 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.029392 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.198687
Printed all double excitations greater than 0.022877
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.4517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8958 %
Double Excitation Contribution (+/-): 0.3935 % / 1.7106 %
||T1||/||T2|| : 6.8209
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 | | -0.693563 |
| 3 6 | 1 1 | 30 | | 0.693563 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.037862 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | -0.037862 |
| 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.029172 |
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.054929 |
| 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | 0.029172 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | 0.054929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.197885
Printed all double excitations greater than 0.029011
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 95
Number of t2 amplitudes : 20492
Total number of amplitudes in ccsd : 20587
Iter. 1: Coupled cluster RSTAR energy : -199.3105632020535722
Iter. 1: Coupled cluster CC3 energy : -199.3275203857358804
Iter. 2: Coupled cluster CC3 energy : -199.3265663563309715
Iter. 3: Coupled cluster CC3 energy : -199.3273659900351333
Iter. 4: Coupled cluster CC3 energy : -199.3274265777460812
Iter. 5: Coupled cluster CC3 energy : -199.3274047391737440
Iter. 6: Coupled cluster CC3 energy : -199.3274041590693457
Iter. 7: Coupled cluster CC3 energy : -199.3274050797153620
Iter. 8: Coupled cluster CC3 energy : -199.3274043157618109
Iter. 9: Coupled cluster CC3 energy : -199.3274045185072794
Iter. 10: Coupled cluster CC3 energy : -199.3274044242652110
Iter. 11: Coupled cluster CC3 energy : -199.3274044638382065
Iter. 12: Coupled cluster CC3 energy : -199.3274044663290852
CC3 energy converged to within 0.10D-07 is -199.327404466329
Final 2-norm of the CC vector function: 1.62230655D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.7590257569
Total RSTAR energy: -199.3105632021
Total CC3 energy: -199.3274044663
+--------------------------------------------+
! 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= 0.971020
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4609325769 12.5426134438
2 0.4773265000 12.9887147849
3 0.8969418213 24.4070285144
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.866471889471114
@@ 1 2 -198.850077966337267
@@ 1 3 -198.430462644991252
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1562 %
Double Excitation Contribution : 99.8438 %
||T1||/||T2|| : 0.0396
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 40 | | -0.009732 |
| 3 3 | 1 1 | 47 | | 0.009732 |
| 6 6 | 1 1 | 82 | | 0.024176 |
| 7 7 | 1 1 | 89 | | -0.024176 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.633897 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.633897 |
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.242262 |
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.242262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.007905
Printed all double excitations greater than 0.199844
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5983 %
Double Excitation Contribution : 99.4017 %
||T1||/||T2|| : 0.0776
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 | | 0.064724 |
| 6 6 | 1 1 | 82 | | -0.024347 |
| 7 7 | 1 1 | 89 | | -0.024347 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.618289 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.618289 |
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | 0.272185 |
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.272185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.015470
Printed all double excitations greater than 0.199401
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.4070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 51.1548 %
Double Excitation Contribution : 48.8452 %
||T1||/||T2|| : 1.0234
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 | | -0.695804 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | -0.482225 |
| 5 5 1 1 | 2 1 3 3 | 30 29 | 10662 | 0.145563 |
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | 0.285094 |
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.285094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9489
Printed all single excitations greater than 0.143045
Printed all double excitations greater than 0.139779
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= 0.896942
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.463325 12.607715
2 0.479502 13.047918
3 0.898734 24.455809
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= 0.898734
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.463270 12.606224
2 0.479452 13.046560
3 0.898707 24.455051
Converged root to diff. 0.000028 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -198.428697842993785
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6062 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1581 %
Double Excitation Contribution : 99.8419 %
||T1||/||T2|| : 0.0398
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 40 | | -0.009805 |
| 3 3 | 1 1 | 47 | | 0.009805 |
| 6 6 | 1 1 | 82 | | 0.024338 |
| 7 7 | 1 1 | 89 | | -0.024338 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.633206 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.633206 |
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.243770 |
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.243770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.007952
Printed all double excitations greater than 0.199842
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6011 %
Double Excitation Contribution : 99.3989 %
||T1||/||T2|| : 0.0778
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 | | 0.064803 |
| 6 6 | 1 1 | 82 | | -0.024485 |
| 7 7 | 1 1 | 89 | | -0.024485 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.617757 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.617757 |
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | 0.273215 |
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.273215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.015506
Printed all double excitations greater than 0.199398
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.4551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 51.8222 %
Double Excitation Contribution : 48.1778 %
||T1||/||T2|| : 1.0371
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 | | -0.700298 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | -0.481886 |
| 5 5 1 1 | 2 1 3 3 | 30 29 | 10662 | 0.146008 |
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | 0.280029 |
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.280029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9491
Printed all single excitations greater than 0.143975
Printed all double excitations greater than 0.138821
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= 0.479452
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.475317 12.934028
2 0.490498 13.347129
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= 0.490498
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.475026 12.926105
2 0.490231 13.339855
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= 0.490231
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.475032 12.926290
2 0.490237 13.340026
Converged root to diff. -0.000006 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -198.837167533651211
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1666 %
Double Excitation Contribution : 99.8334 %
||T1||/||T2|| : 0.0409
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 40 | | -0.010212 |
| 3 3 | 1 1 | 47 | | 0.010212 |
| 6 6 | 1 1 | 82 | | 0.025029 |
| 7 7 | 1 1 | 89 | | -0.025029 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.630050 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.630050 |
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.250620 |
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.250620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.008164
Printed all double excitations greater than 0.199833
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6155 %
Double Excitation Contribution : 99.3845 %
||T1||/||T2|| : 0.0787
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 | | 0.065268 |
| 6 6 | 1 1 | 82 | | -0.025138 |
| 7 7 | 1 1 | 89 | | -0.025138 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.615327 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.615327 |
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | 0.277872 |
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.277872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.015691
Printed all double excitations greater than 0.199384
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.475032
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.475432 12.937168
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.475432
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.475422 12.936893
Converged root to diff. 0.000010 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -198.851982368935438
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9369 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1669 %
Double Excitation Contribution : 99.8331 %
||T1||/||T2|| : 0.0409
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 40 | | -0.010216 |
| 3 3 | 1 1 | 47 | | 0.010216 |
| 6 6 | 1 1 | 82 | | 0.025057 |
| 7 7 | 1 1 | 89 | | -0.025057 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.629956 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.629956 |
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.250809 |
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.250809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.008171
Printed all double excitations greater than 0.199833
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41079
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.064622
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9206779073 25.0529202682
2 1.0078965118 27.4262592277
3 1.0640342041 28.9538435402
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.406726559065504
@@ 1 2 -198.319507954484010
@@ 1 3 -198.263370262232968
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.0529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8231 %
Double Excitation Contribution (+/-): 0.2843 % / 1.8927 %
||T1||/||T2|| : 6.7034
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 | | 0.938929 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.059794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9408
Printed all single excitations greater than 0.197811
Printed all double excitations greater than 0.029509
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.4263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8587 %
Double Excitation Contribution (+/-): 0.3723 % / 0.7689 %
||T1||/||T2|| : 9.3072
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 | | 0.446708 |
| 2 2 | 1 1 | 40 | | 0.416592 |
| 3 3 | 1 1 | 47 | | 0.416592 |
| 6 6 | 1 1 | 82 | | 0.440416 |
| 7 7 | 1 1 | 89 | | 0.440416 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 52 15 | (-) 5901 | 0.021656 |
| 5 3 7 1 | 1 1 1 3 | 55 15 | (-) 8406 | 0.021656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.198855
Printed all double excitations greater than 0.021366
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.9538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7962 %
Double Excitation Contribution (+/-): 0.2249 % / 0.9788 %
||T1||/||T2|| : 9.0594
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 40 | | 0.473853 |
| 3 3 | 1 1 | 47 | | -0.473853 |
| 6 6 | 1 1 | 82 | | 0.517553 |
| 7 7 | 1 1 | 89 | | -0.517553 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | -0.022389 |
| 5 2 6 1 | 1 1 1 3 | 52 15 | (-) 5901 | 0.022753 |
| 5 3 7 1 | 1 1 1 3 | 55 15 | (-) 8406 | -0.022753 |
| 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | -0.025963 |
| 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | 0.025963 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.198793
Printed all double excitations greater than 0.021943
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.064034
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.920678 25.052921
2 1.007896 27.426247
3 1.064034 28.953826
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -198.263370888520598
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.0529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8231 %
Double Excitation Contribution (+/-): 0.2843 % / 1.8927 %
||T1||/||T2|| : 6.7035
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 | | 0.938929 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.059794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9408
Printed all single excitations greater than 0.197811
Printed all double excitations greater than 0.029509
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.4262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8587 %
Double Excitation Contribution (+/-): 0.3723 % / 0.7689 %
||T1||/||T2|| : 9.3071
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 | | 0.446708 |
| 2 2 | 1 1 | 40 | | 0.416592 |
| 3 3 | 1 1 | 47 | | 0.416592 |
| 6 6 | 1 1 | 82 | | 0.440416 |
| 7 7 | 1 1 | 89 | | 0.440416 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 52 15 | (-) 5901 | 0.021656 |
| 5 3 7 1 | 1 1 1 3 | 55 15 | (-) 8406 | 0.021656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.198855
Printed all double excitations greater than 0.021366
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.9538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7962 %
Double Excitation Contribution (+/-): 0.2249 % / 0.9788 %
||T1||/||T2|| : 9.0594
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 40 | | 0.473853 |
| 3 3 | 1 1 | 47 | | -0.473853 |
| 6 6 | 1 1 | 82 | | 0.517553 |
| 7 7 | 1 1 | 89 | | -0.517553 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | -0.022389 |
| 5 2 6 1 | 1 1 1 3 | 52 15 | (-) 5901 | 0.022753 |
| 5 3 7 1 | 1 1 1 3 | 55 15 | (-) 8406 | -0.022753 |
| 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | -0.025963 |
| 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | 0.025963 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.198793
Printed all double excitations greater than 0.021943
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.007896
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.920793 25.056057
2 1.007903 27.426445
Converged root to diff. -0.000007 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -198.319501126681160
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.0561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8307 %
Double Excitation Contribution (+/-): 0.2833 % / 1.8860 %
||T1||/||T2|| : 6.7155
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 | | 0.938862 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.059689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9408
Printed all single excitations greater than 0.197819
Printed all double excitations greater than 0.029457
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.4264 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8627 %
Double Excitation Contribution (+/-): 0.3715 % / 0.7659 %
||T1||/||T2|| : 9.3234
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 | | 0.446481 |
| 2 2 | 1 1 | 40 | | 0.416576 |
| 3 3 | 1 1 | 47 | | 0.416576 |
| 6 6 | 1 1 | 82 | | 0.440482 |
| 7 7 | 1 1 | 89 | | 0.440482 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 52 15 | (-) 5901 | 0.021557 |
| 5 3 7 1 | 1 1 1 3 | 55 15 | (-) 8406 | 0.021557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.198859
Printed all double excitations greater than 0.021329
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.920793
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.920961 25.060631
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.920961
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.920961 25.060631
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -198.406443191672594
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.0606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8423 %
Double Excitation Contribution (+/-): 0.2815 % / 1.8762 %
||T1||/||T2|| : 6.7339
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 | | 0.938776 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.059564 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9407
Printed all single excitations greater than 0.197831
Printed all double excitations greater than 0.029378
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.026299
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2228613427 6.0643656218
2 0.9286341753 25.2694213343
3 0.9444735105 25.7004315712
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.104543123625689
@@ 2 2 -198.398770291040705
@@ 2 3 -198.382930955796127
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2484 %
Double Excitation Contribution : 6.7516 %
||T1||/||T2|| : 3.7164
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 | | 0.953517 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.194518 |
| 6 5 1 1 | 6 3 1 3 | 6 31 | 11430 | -0.054157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.193130
Printed all double excitations greater than 0.051968
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.2694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.7543 %
Double Excitation Contribution : 12.2457 %
||T1||/||T2|| : 2.6770
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 | | 0.909579 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.086432 |
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.073664 |
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.226596 |
| 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | 0.073079 |
| 6 1 1 5 | 3 7 3 2 | 17 76 | 14501 | 0.071967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9498
Printed all single excitations greater than 0.187355
Printed all double excitations greater than 0.069988
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.7004 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.2485 %
Double Excitation Contribution : 93.7515 %
||T1||/||T2|| : 0.2582
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 23 | | 0.060642 |
| 5 6 | 1 1 | 52 | | 0.182415 |
| 5 6 | 2 1 | 53 | | 0.137491 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | 0.229391 |
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | -0.903872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.049994
Printed all double excitations greater than 0.193651
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= 0.944474
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223008 6.068348
2 0.928728 25.271966
3 0.946853 25.765175
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= 0.946853
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223004 6.068253
2 0.928728 25.271979
3 0.946784 25.763302
Converged root to diff. 0.000069 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -198.380620520437134
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2782 %
Double Excitation Contribution : 6.7218 %
||T1||/||T2|| : 3.7252
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 | | 0.953683 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.193922 |
| 6 5 1 1 | 6 3 1 3 | 6 31 | 11430 | -0.054056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.193161
Printed all double excitations greater than 0.051853
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.2720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9836 %
Double Excitation Contribution : 11.0164 %
||T1||/||T2|| : 2.8421
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 | | 0.915677 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.079452 |
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.073972 |
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.198799 |
| 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | 0.077465 |
| 6 1 1 5 | 3 7 3 2 | 17 76 | 14501 | 0.071532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9492
Printed all single excitations greater than 0.188662
Printed all double excitations greater than 0.066382
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.7633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.8858 %
Double Excitation Contribution : 94.1142 %
||T1||/||T2|| : 0.2501
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 23 | | 0.062305 |
| 5 6 | 1 1 | 52 | | 0.180876 |
| 5 6 | 2 1 | 53 | | 0.125286 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | 0.231007 |
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | -0.905668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.048521
Printed all double excitations greater than 0.194025
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= 0.928728
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223036 6.069115
2 0.928744 25.272422
Converged root to diff. -0.000016 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.398660002519108
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2846 %
Double Excitation Contribution : 6.7154 %
||T1||/||T2|| : 3.7271
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 | | 0.953719 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.193788 |
| 6 5 1 1 | 6 3 1 3 | 6 31 | 11430 | -0.054037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.193168
Printed all double excitations greater than 0.051828
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.2724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2046 %
Double Excitation Contribution : 10.7954 %
||T1||/||T2|| : 2.8746
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 | | 0.916710 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.078095 |
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.074038 |
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.193413 |
| 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | 0.078270 |
| 6 1 1 5 | 3 7 3 2 | 17 76 | 14501 | 0.071442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9490
Printed all single excitations greater than 0.188896
Printed all double excitations greater than 0.065713
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.223036
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.224181 6.100265
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.224181
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.224179 6.100226
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -199.103225286579317
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4984 %
Double Excitation Contribution : 6.5016 %
||T1||/||T2|| : 3.7922
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 | | 0.954909 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.189451 |
| 6 5 1 1 | 6 3 1 3 | 6 31 | 11430 | -0.053298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.193389
Printed all double excitations greater than 0.050997
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.002451
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1732651554 4.7147847135
2 0.8949488103 24.3527959245
3 0.9019910995 24.5444263615
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.154139310939257
@@ 2 2 -198.432455656058949
@@ 2 3 -198.425413366863381
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7148 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4004 %
Double Excitation Contribution (+/-): 0.2208 % / 1.3788 %
||T1||/||T2|| : 7.8432
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 | | 0.976853 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.077126 |
| 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.025426 |
| 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.034871 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.198394
Printed all double excitations greater than 0.025295
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.3528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.2149 %
Double Excitation Contribution (+/-): 2.8856 % / 71.8994 %
||T1||/||T2|| : 0.5807
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 | | 0.213313 |
| 1 2 | 2 1 | 23 | | 0.105674 |
| 5 6 | 1 1 | 52 | | 0.243601 |
| 5 6 | 2 1 | 53 | | 0.338748 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | 0.804874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9373
Printed all single excitations greater than 0.100429
Printed all double excitations greater than 0.172957
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.5444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0383 %
Double Excitation Contribution (+/-): 0.4775 % / 4.4841 %
||T1||/||T2|| : 4.3766
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 | | 0.351610 |
| 5 6 | 2 1 | 53 | | 0.894408 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 6 3 2 | 17 73 | (-) 4913 | 0.047282 |
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.162235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.194975
Printed all double excitations greater than 0.044550
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= 0.901991
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173410 4.718736
2 0.897714 24.428048
3 0.902276 24.552186
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= 0.902276
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173410 4.718735
2 0.897708 24.427865
3 0.902276 24.552171
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -198.425128744076488
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7187 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4085 %
Double Excitation Contribution (+/-): 0.2203 % / 1.3712 %
||T1||/||T2|| : 7.8635
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 | | 0.976913 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.076809 |
| 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.025376 |
| 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.034769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.198402
Printed all double excitations greater than 0.025231
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.4279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 37.0844 %
Double Excitation Contribution (+/-): 2.5375 % / 60.3782 %
||T1||/||T2|| : 0.7677
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 | | 0.259860 |
| 5 6 | 1 1 | 52 | | 0.246616 |
| 5 6 | 2 1 | 53 | | 0.462144 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | 0.735536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9396
Printed all single excitations greater than 0.121794
Printed all double excitations greater than 0.158639
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.5522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0365 %
Double Excitation Contribution (+/-): 0.5961 % / 9.3674 %
||T1||/||T2|| : 3.0061
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 | | 0.332874 |
| 5 6 | 2 1 | 53 | | 0.874813 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 6 3 2 | 17 73 | (-) 4913 | 0.067234 |
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.267325 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.189775
Printed all double excitations greater than 0.063130
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= 0.897708
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173414 4.718833
2 0.897823 24.431011
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= 0.897823
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173414 4.718833
2 0.897821 24.430949
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.429583565051558
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7188 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4087 %
Double Excitation Contribution (+/-): 0.2203 % / 1.3710 %
||T1||/||T2|| : 7.8640
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 | | 0.976915 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.076798 |
| 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.025375 |
| 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.034769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.198402
Printed all double excitations greater than 0.025229
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.4309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 37.9221 %
Double Excitation Contribution (+/-): 2.5122 % / 59.5657 %
||T1||/||T2|| : 0.7816
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 | | 0.262687 |
| 5 6 | 1 1 | 52 | | 0.246616 |
| 5 6 | 2 1 | 53 | | 0.469832 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | 0.730421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9403
Printed all single excitations greater than 0.123162
Printed all double excitations greater than 0.157579
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.173414
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.174387 4.745311
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.174387
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.174387 4.745310
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -199.153017527984048
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4562 %
Double Excitation Contribution (+/-): 0.2172 % / 1.3267 %
||T1||/||T2|| : 7.9858
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 | | 0.977267 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.074954 |
| 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.025051 |
| 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.034167 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.198450
Printed all double excitations greater than 0.024850
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.026299
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2228613427 6.0643656219
2 0.9286341753 25.2694213343
3 0.9444735105 25.7004315712
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.104543123625689
@@ 3 2 -198.398770291040705
@@ 3 3 -198.382930955796127
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2484 %
Double Excitation Contribution : 6.7516 %
||T1||/||T2|| : 3.7164
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 | | 0.953517 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.194518 |
| 8 5 2 1 | 1 7 1 3 | 22 35 | 11718 | -0.054157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.193130
Printed all double excitations greater than 0.051968
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.2694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.7543 %
Double Excitation Contribution : 12.2457 %
||T1||/||T2|| : 2.6770
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 | | 0.909579 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.086432 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.073664 |
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.226596 |
| 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | 0.073079 |
| 5 1 3 5 | 9 11 1 2 | 33 80 | 14789 | 0.071967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9498
Printed all single excitations greater than 0.187355
Printed all double excitations greater than 0.069988
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.7004 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.2485 %
Double Excitation Contribution : 93.7515 %
||T1||/||T2|| : 0.2582
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | 0.060642 |
| 5 7 | 1 1 | 55 | | 0.182415 |
| 5 7 | 2 1 | 56 | | 0.137491 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | 0.229391 |
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | -0.903872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.049994
Printed all double excitations greater than 0.193651
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= 0.944474
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223008 6.068348
2 0.928728 25.271966
3 0.946853 25.765175
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= 0.946853
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223004 6.068253
2 0.928728 25.271979
3 0.946784 25.763302
Converged root to diff. 0.000069 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -198.380620520437134
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2782 %
Double Excitation Contribution : 6.7218 %
||T1||/||T2|| : 3.7252
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 | | 0.953683 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.193922 |
| 8 5 2 1 | 1 7 1 3 | 22 35 | 11718 | -0.054056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.193161
Printed all double excitations greater than 0.051853
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.2720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9836 %
Double Excitation Contribution : 11.0164 %
||T1||/||T2|| : 2.8421
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 | | 0.915677 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.079452 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.073972 |
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.198799 |
| 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | 0.077465 |
| 5 1 3 5 | 9 11 1 2 | 33 80 | 14789 | 0.071532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9492
Printed all single excitations greater than 0.188662
Printed all double excitations greater than 0.066382
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.7633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.8858 %
Double Excitation Contribution : 94.1142 %
||T1||/||T2|| : 0.2501
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | 0.062305 |
| 5 7 | 1 1 | 55 | | 0.180876 |
| 5 7 | 2 1 | 56 | | 0.125286 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | 0.231007 |
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | -0.905668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.048521
Printed all double excitations greater than 0.194025
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= 0.928728
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223036 6.069115
2 0.928744 25.272422
Converged root to diff. -0.000016 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.398660002519108
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2846 %
Double Excitation Contribution : 6.7154 %
||T1||/||T2|| : 3.7271
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 | | 0.953719 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.193788 |
| 8 5 2 1 | 1 7 1 3 | 22 35 | 11718 | -0.054037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.193168
Printed all double excitations greater than 0.051828
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.2724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2046 %
Double Excitation Contribution : 10.7954 %
||T1||/||T2|| : 2.8746
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 | | 0.916710 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.078095 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.074038 |
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.193413 |
| 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | 0.078270 |
| 5 1 3 5 | 9 11 1 2 | 33 80 | 14789 | 0.071442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9490
Printed all single excitations greater than 0.188896
Printed all double excitations greater than 0.065713
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.223036
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.224181 6.100265
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.224181
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.224179 6.100226
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -199.103225286579288
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4984 %
Double Excitation Contribution : 6.5016 %
||T1||/||T2|| : 3.7922
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 | | 0.954909 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.189451 |
| 8 5 2 1 | 1 7 1 3 | 22 35 | 11718 | -0.053298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.193389
Printed all double excitations greater than 0.050997
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.002451
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1732651554 4.7147847135
2 0.8949488103 24.3527959245
3 0.9019910995 24.5444263615
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.154139310939229
@@ 3 2 -198.432455656058949
@@ 3 3 -198.425413366863353
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7148 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4004 %
Double Excitation Contribution (+/-): 0.2208 % / 1.3788 %
||T1||/||T2|| : 7.8432
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 | | 0.976853 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.077126 |
| 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.034871 |
| 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.025426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.198394
Printed all double excitations greater than 0.025295
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.3528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.2149 %
Double Excitation Contribution (+/-): 2.8856 % / 71.8994 %
||T1||/||T2|| : 0.5807
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 | | 0.213313 |
| 1 3 | 2 1 | 26 | | 0.105674 |
| 5 7 | 1 1 | 55 | | 0.243601 |
| 5 7 | 2 1 | 56 | | 0.338748 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | 0.804874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9373
Printed all single excitations greater than 0.100429
Printed all double excitations greater than 0.172957
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.5444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0383 %
Double Excitation Contribution (+/-): 0.4775 % / 4.4841 %
||T1||/||T2|| : 4.3766
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 | | 0.351610 |
| 5 7 | 2 1 | 56 | | 0.894408 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 6 10 1 2 | 30 77 | (-) 5198 | 0.047282 |
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.162235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.194975
Printed all double excitations greater than 0.044550
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= 0.901991
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173410 4.718736
2 0.897714 24.428048
3 0.902276 24.552186
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= 0.902276
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173410 4.718735
2 0.897708 24.427865
3 0.902276 24.552171
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -198.425128744076488
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7187 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4085 %
Double Excitation Contribution (+/-): 0.2203 % / 1.3712 %
||T1||/||T2|| : 7.8635
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 | | 0.976913 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.076809 |
| 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.034769 |
| 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.025376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.198402
Printed all double excitations greater than 0.025231
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.4279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 37.0844 %
Double Excitation Contribution (+/-): 2.5375 % / 60.3782 %
||T1||/||T2|| : 0.7677
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 | | 0.259860 |
| 5 7 | 1 1 | 55 | | 0.246616 |
| 5 7 | 2 1 | 56 | | 0.462144 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | 0.735536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9396
Printed all single excitations greater than 0.121794
Printed all double excitations greater than 0.158639
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.5522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0365 %
Double Excitation Contribution (+/-): 0.5961 % / 9.3674 %
||T1||/||T2|| : 3.0061
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 | | 0.332874 |
| 5 7 | 2 1 | 56 | | 0.874813 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 6 10 1 2 | 30 77 | (-) 5198 | 0.067234 |
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.267325 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.189775
Printed all double excitations greater than 0.063130
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= 0.897708
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173414 4.718833
2 0.897823 24.431011
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= 0.897823
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173414 4.718833
2 0.897821 24.430949
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.429583565051558
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7188 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4087 %
Double Excitation Contribution (+/-): 0.2203 % / 1.3710 %
||T1||/||T2|| : 7.8640
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 | | 0.976915 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.076798 |
| 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.034769 |
| 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.025375 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.198402
Printed all double excitations greater than 0.025229
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.4309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 37.9221 %
Double Excitation Contribution (+/-): 2.5122 % / 59.5657 %
||T1||/||T2|| : 0.7816
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 | | 0.262687 |
| 5 7 | 1 1 | 55 | | 0.246616 |
| 5 7 | 2 1 | 56 | | 0.469832 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | 0.730421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9403
Printed all single excitations greater than 0.123162
Printed all double excitations greater than 0.157579
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.173414
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.174387 4.745311
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.174387
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.174387 4.745310
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -199.153017527984048
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4562 %
Double Excitation Contribution (+/-): 0.2172 % / 1.3267 %
||T1||/||T2|| : 7.9858
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 | | 0.977267 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.074954 |
| 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.034167 |
| 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.025051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.198450
Printed all double excitations greater than 0.024850
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 17504
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.104069
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4563958237 12.4191621097
2 0.9420612677 25.6347911039
3 1.1010975720 29.9623890854
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.871008642657699
@@ 4 2 -198.385343198657011
@@ 4 3 -198.226306894290673
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0796 %
Double Excitation Contribution : 99.9204 %
||T1||/||T2|| : 0.0282
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.006907 |
| 3 2 | 1 1 | 10 | | 0.006907 |
| 6 7 | 1 1 | 37 | | -0.017245 |
| 7 6 | 1 1 | 30 | | -0.017245 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.916220 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.345076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.005642
Printed all double excitations greater than 0.199920
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.6348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8735 %
Double Excitation Contribution : 99.1265 %
||T1||/||T2|| : 0.0939
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.059035 |
| 3 2 | 1 1 | 10 | | 0.059035 |
| 6 7 | 1 1 | 37 | | 0.028018 |
| 7 6 | 1 1 | 30 | | 0.028018 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | 0.340146 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.909662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.018692
Printed all double excitations greater than 0.199125
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.9624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0086 %
Double Excitation Contribution : 3.9914 %
||T1||/||T2|| : 4.9045
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.435085 |
| 3 2 | 1 1 | 10 | | -0.435085 |
| 6 7 | 1 1 | 37 | | 0.538225 |
| 7 6 | 1 1 | 30 | | -0.538225 |
+-----------------------------------------------------------------------------+
| 6 5 3 1 | 1 9 1 3 | 17 37 | 14898 | 0.047947 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | 14226 | -0.047947 |
| 8 1 1 5 | 2 13 1 2 | 2 82 | 16818 | 0.041358 |
| 6 1 3 5 | 2 10 1 1 | 18 66 | 16146 | -0.041358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.195968
Printed all double excitations greater than 0.039957
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.101098
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.456501 12.422018
2 0.942251 25.639958
3 1.101097 29.962361
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -198.226307934645206
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0796 %
Double Excitation Contribution : 99.9204 %
||T1||/||T2|| : 0.0282
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.006906 |
| 3 2 | 1 1 | 10 | | 0.006906 |
| 6 7 | 1 1 | 37 | | -0.017243 |
| 7 6 | 1 1 | 30 | | -0.017243 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.916180 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.345180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.005642
Printed all double excitations greater than 0.199920
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.6400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8741 %
Double Excitation Contribution : 99.1259 %
||T1||/||T2|| : 0.0939
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.059057 |
| 3 2 | 1 1 | 10 | | 0.059057 |
| 6 7 | 1 1 | 37 | | 0.028025 |
| 7 6 | 1 1 | 30 | | 0.028025 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | 0.340240 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.909614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.018699
Printed all double excitations greater than 0.199124
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.9624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0091 %
Double Excitation Contribution : 3.9909 %
||T1||/||T2|| : 4.9048
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.435080 |
| 3 2 | 1 1 | 10 | | -0.435080 |
| 6 7 | 1 1 | 37 | | 0.538232 |
| 7 6 | 1 1 | 30 | | -0.538232 |
+-----------------------------------------------------------------------------+
| 6 5 3 1 | 1 9 1 3 | 17 37 | 14898 | 0.047944 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | 14226 | -0.047944 |
| 8 1 1 5 | 2 13 1 2 | 2 82 | 16818 | 0.041350 |
| 6 1 3 5 | 2 10 1 1 | 18 66 | 16146 | -0.041350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.195968
Printed all double excitations greater than 0.039955
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= 0.942251
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.461872 12.568180
2 0.951889 25.902230
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= 0.951889
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.461559 12.559656
2 0.951332 25.887060
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= 0.951332
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.461577 12.560151
2 0.951364 25.887940
Converged root to diff. -0.000032 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.376040146023740
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0816 %
Double Excitation Contribution : 99.9184 %
||T1||/||T2|| : 0.0286
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.007042 |
| 3 2 | 1 1 | 10 | | 0.007042 |
| 6 7 | 1 1 | 37 | | -0.017474 |
| 7 6 | 1 1 | 30 | | -0.017474 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.914145 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.350058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.005712
Printed all double excitations greater than 0.199918
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.8879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0066 %
Double Excitation Contribution : 98.9934 %
||T1||/||T2|| : 0.1008
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.062985 |
| 3 2 | 1 1 | 10 | | 0.062985 |
| 6 7 | 1 1 | 37 | | 0.031071 |
| 7 6 | 1 1 | 30 | | 0.031071 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | 0.343940 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.906708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.020066
Printed all double excitations greater than 0.198991
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.461577
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.475781 12.946660
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.475781
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.475412 12.936607
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.475412
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.475421 12.936869
Converged root to diff. -0.000010 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -198.851983249421750
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9369 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0869 %
Double Excitation Contribution : 99.9131 %
||T1||/||T2|| : 0.0295
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.007377 |
| 3 2 | 1 1 | 10 | | 0.007377 |
| 6 7 | 1 1 | 37 | | -0.018073 |
| 7 6 | 1 1 | 30 | | -0.018073 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.909078 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.361953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.005895
Printed all double excitations greater than 0.199913
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 34965
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.091701
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4313737816 11.7382777099
2 0.8721147874 23.7314505540
3 1.0640366281 28.9539094995
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.896030684703504
@@ 4 2 -198.455289678971980
@@ 4 3 -198.263367838271819
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2920 %
Double Excitation Contribution (+/-): 0.1160 % / 99.5920 %
||T1||/||T2|| : 0.0541
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 | | -0.033597 |
| 7 6 | 1 1 | 30 | | 0.033597 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.939931 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.268189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.010807
Printed all double excitations greater than 0.199708
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.7315 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8167 %
Double Excitation Contribution (+/-): 0.1206 % / 98.0627 %
||T1||/||T2|| : 0.1360
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.088098 |
| 3 2 | 1 1 | 10 | | -0.088098 |
| 6 7 | 1 1 | 37 | | 0.031488 |
| 7 6 | 1 1 | 30 | | -0.031488 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.263729 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.930245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.026957
Printed all double excitations greater than 0.198175
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.9539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7939 %
Double Excitation Contribution (+/-): 0.2253 % / 0.9808 %
||T1||/||T2|| : 9.0506
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.473898 |
| 3 2 | 1 1 | 10 | | 0.473898 |
| 6 7 | 1 1 | 37 | | 0.517500 |
| 7 6 | 1 1 | 30 | | 0.517500 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 52 15 | (-) 1004 | -0.022806 |
| 3 5 1 6 | 1 4 3 1 | 15 55 | (-) 3687 | 0.022806 |
| 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | -0.026010 |
| 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | -0.026010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.198790
Printed all double excitations greater than 0.021964
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.064037
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.432471 11.768148
2 0.873825 23.777990
3 1.064035 28.953876
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -198.263369065979504
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7681 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2936 %
Double Excitation Contribution (+/-): 0.1160 % / 99.5904 %
||T1||/||T2|| : 0.0543
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 | | -0.033702 |
| 7 6 | 1 1 | 30 | | 0.033702 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.939505 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.269511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.010836
Printed all double excitations greater than 0.199706
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.7780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8532 %
Double Excitation Contribution (+/-): 0.1204 % / 98.0264 %
||T1||/||T2|| : 0.1374
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.088895 |
| 3 2 | 1 1 | 10 | | -0.088895 |
| 6 7 | 1 1 | 37 | | 0.032115 |
| 7 6 | 1 1 | 30 | | -0.032115 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.264821 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.929612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.027226
Printed all double excitations greater than 0.198138
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.9539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7958 %
Double Excitation Contribution (+/-): 0.2250 % / 0.9792 %
||T1||/||T2|| : 9.0578
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.473899 |
| 3 2 | 1 1 | 10 | | 0.473899 |
| 6 7 | 1 1 | 37 | | 0.517509 |
| 7 6 | 1 1 | 30 | | 0.517509 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 52 15 | (-) 1004 | -0.022781 |
| 3 5 1 6 | 1 4 3 1 | 15 55 | (-) 3687 | 0.022781 |
| 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | -0.025966 |
| 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | -0.025966 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.198792
Printed all double excitations greater than 0.021947
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= 0.873825
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.439554 11.960878
2 0.884824 24.077294
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= 0.884824
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.439165 11.950293
2 0.884223 24.060921
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= 0.884223
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.439186 11.950872
2 0.884255 24.061800
Converged root to diff. -0.000032 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.443149570280752
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3033 %
Double Excitation Contribution (+/-): 0.1158 % / 99.5809 %
||T1||/||T2|| : 0.0552
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.011100 |
| 3 2 | 1 1 | 10 | | -0.011100 |
| 6 7 | 1 1 | 37 | | -0.034314 |
| 7 6 | 1 1 | 30 | | 0.034314 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.936932 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.277303 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.011014
Printed all double excitations greater than 0.199696
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.0618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0968 %
Double Excitation Contribution (+/-): 0.1200 % / 97.7832 %
||T1||/||T2|| : 0.1463
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.094035 |
| 3 2 | 1 1 | 10 | | -0.094035 |
| 6 7 | 1 1 | 37 | | 0.036065 |
| 7 6 | 1 1 | 30 | | -0.036065 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.271198 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.925687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.028961
Printed all double excitations greater than 0.197892
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.439186
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.453280 12.334366
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.453280
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.452878 12.323439
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.452878
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.452890 12.323750
Converged root to diff. -0.000011 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -198.874514957148108
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3230 %
Double Excitation Contribution (+/-): 0.1155 % / 99.5615 %
||T1||/||T2|| : 0.0569
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.011618 |
| 3 2 | 1 1 | 10 | | -0.011618 |
| 6 7 | 1 1 | 37 | | -0.035531 |
| 7 6 | 1 1 | 30 | | 0.035531 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.931982 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.291779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.011366
Printed all double excitations greater than 0.199677
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20313
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.052520
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6110289782 16.6269442892
2 0.8589645050 23.3736131695
3 0.9115284907 24.8039519786
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.716375488130183
@@ 5 2 -198.468439961285753
@@ 5 3 -198.415875975634890
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6269 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6074 %
Double Excitation Contribution : 5.3926 %
||T1||/||T2|| : 4.1885
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.922702 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.129533 |
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.066523 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.066523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9365
Printed all single excitations greater than 0.194533
Printed all double excitations greater than 0.046444
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.3736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2499 %
Double Excitation Contribution : 98.7501 %
||T1||/||T2|| : 0.1125
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 | | 0.074609 |
| 3 7 | 1 1 | 90 | | -0.074609 |
| 6 2 | 1 1 | 43 | | 0.024129 |
| 7 3 | 1 1 | 50 | | -0.024129 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.684041 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | -0.684041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.022360
Printed all double excitations greater than 0.198746
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.8040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.7606 %
Double Excitation Contribution : 93.2394 %
||T1||/||T2|| : 0.2693
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 | | -0.072065 |
| 3 7 | 1 1 | 90 | | -0.072065 |
| 5 1 | 1 2 | 15 | | 0.218004 |
| 5 1 | 1 3 | 29 | | 0.084864 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | -0.651947 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | -0.651947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9567
Printed all single excitations greater than 0.052002
Printed all double excitations greater than 0.193121
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= 0.911528
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.611887 16.650295
2 0.868406 23.630532
3 0.919605 25.023734
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= 0.919605
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.611840 16.649008
2 0.867889 23.616465
3 0.919163 25.011711
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= 0.919163
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.611842 16.649075
2 0.867917 23.617235
3 0.919188 25.012371
Converged root to diff. -0.000024 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -198.408216713040161
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6440 %
Double Excitation Contribution : 5.3560 %
||T1||/||T2|| : 4.2036
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.922426 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.129456 |
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.065404 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.065404 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9360
Printed all single excitations greater than 0.194570
Printed all double excitations greater than 0.046286
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.6172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5051 %
Double Excitation Contribution : 98.4949 %
||T1||/||T2|| : 0.1236
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 | | 0.082312 |
| 3 7 | 1 1 | 90 | | -0.082312 |
| 6 2 | 1 1 | 43 | | 0.025427 |
| 7 3 | 1 1 | 50 | | -0.025427 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.682561 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | -0.682561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.024537
Printed all double excitations greater than 0.198489
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.0124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.1086 %
Double Excitation Contribution : 92.8914 %
||T1||/||T2|| : 0.2766
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 | | -0.077539 |
| 3 7 | 1 1 | 90 | | -0.077539 |
| 5 1 | 1 2 | 15 | | 0.222348 |
| 5 1 | 1 3 | 29 | | 0.083634 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | -0.650069 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | -0.650069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9558
Printed all single excitations greater than 0.053324
Printed all double excitations greater than 0.192760
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= 0.867917
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.612137 16.657104
2 0.871152 23.705259
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= 0.871152
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.612120 16.656633
2 0.870952 23.699801
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= 0.870952
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.612121 16.656662
2 0.870964 23.700140
Converged root to diff. -0.000012 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.456440324113743
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6569 %
Double Excitation Contribution : 5.3431 %
||T1||/||T2|| : 4.2090
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.922321 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.129408 |
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.065033 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.065033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9359
Printed all single excitations greater than 0.194584
Printed all double excitations greater than 0.046230
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.7001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6136 %
Double Excitation Contribution : 98.3864 %
||T1||/||T2|| : 0.1281
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 | | 0.085383 |
| 3 7 | 1 1 | 90 | | -0.085383 |
| 6 2 | 1 1 | 43 | | 0.025936 |
| 7 3 | 1 1 | 50 | | -0.025936 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.681972 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | -0.681972 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.025406
Printed all double excitations greater than 0.198380
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.612121
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.613473 16.693463
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.613473
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.613467 16.693295
Converged root to diff. 0.000006 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -198.713937160548767
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7160 %
Double Excitation Contribution : 5.2840 %
||T1||/||T2|| : 4.2338
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.921872 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.129198 |
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.063313 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.063313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9352
Printed all single excitations greater than 0.194644
Printed all double excitations greater than 0.045974
*******************************************************************************
--------------------------
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= 0.692658
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3493001349 9.5049401751
2 0.5475672389 14.9000625196
3 0.5506883334 14.9849918213
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.978104331437976
@@ 5 2 -198.779837227388640
@@ 5 3 -198.776716132884332
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3544 %
Double Excitation Contribution (+/-): 0.1287 % / 0.5169 %
||T1||/||T2|| : 12.4055
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.977680 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | -0.004091 |
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.010145 |
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | 0.012470 |
| 5 1 1 1 | 2 2 2 2 | 16 15 | (-) 1360 | 0.008354 |
| 5 1 1 1 | 3 2 2 2 | 17 15 | (-) 1361 | 0.005500 |
| 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | 0.004320 |
| 5 1 1 1 | 8 2 2 2 | 22 15 | (-) 1366 | 0.003287 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.008829 |
| 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.008829 |
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1452 | -0.003681 |
| 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | 0.014418 |
| 5 1 1 1 | 4 3 1 3 | 4 29 | (-) 2692 | -0.005023 |
| 5 1 1 1 | 13 3 1 3 | 13 29 | (-) 2701 | -0.004673 |
| 5 1 1 1 | 6 3 2 3 | 20 29 | (-) 2708 | -0.004673 |
| 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.015395 |
| 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.007007 |
| 5 1 1 1 | 1 4 1 3 | 1 30 | (-) 2785 | -0.005615 |
| 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.006897 |
| 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.006897 |
| 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.010722 |
| 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.005988 |
| 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | 0.003591 |
| 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | 0.003591 |
| 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | 0.011031 |
| 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.009145 |
| 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | -0.006608 |
| 5 1 1 1 | 4 11 3 3 | 32 37 | (-) 3488 | 0.003842 |
| 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.008818 |
| 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.005030 |
| 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.004725 |
| 7 1 3 1 | 6 3 1 3 | 55 29 | (-) 2743 | -0.004455 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.006090 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.007556 |
| 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | -0.003378 |
| 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | 0.003928 |
| 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | 0.003901 |
| 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.006595 |
| 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | 0.003901 |
| 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.006595 |
| 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.004725 |
| 1 1 5 1 | 6 3 1 3 | 62 29 | (-) 2750 | -0.004455 |
| 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.004113 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.006090 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.007556 |
| 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | -0.003378 |
| 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | 0.003928 |
| 2 1 6 1 | 1 2 1 3 | 83 28 | (-) 2675 | -0.003276 |
| 2 1 6 1 | 3 2 1 3 | 85 28 | (+) 2677 | 0.005759 |
| 3 1 7 1 | 6 2 1 3 | 95 28 | (-) 2687 | 0.005386 |
| 3 1 7 1 | 7 2 1 3 | 96 28 | (-) 2688 | -0.005546 |
| 5 2 1 2 | 12 4 2 1 | 26 43 | (-) 4058 | -0.003381 |
| 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | 0.005197 |
| 1 2 5 2 | 13 3 2 1 | 82 42 | (+) 4018 | 0.003677 |
| 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | 0.004607 |
| 2 2 6 2 | 4 3 1 1 | 86 42 | (-) 4022 | 0.003608 |
| 5 3 1 3 | 5 4 2 1 | 19 50 | (-) 4723 | -0.003381 |
| 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | 0.005197 |
| 1 3 5 3 | 6 3 2 1 | 75 49 | (+) 4683 | 0.003677 |
| 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | 0.004607 |
| 1 3 5 3 | 10 3 2 1 | 79 49 | (-) 4687 | 0.003608 |
| 7 5 3 5 | 6 2 1 2 | 55 69 | (-) 6583 | 0.003626 |
| 7 5 3 5 | 6 6 1 2 | 55 73 | (-) 6967 | 0.003215 |
| 1 5 5 5 | 1 2 1 2 | 57 69 | (-) 6585 | -0.003278 |
| 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | -0.006554 |
| 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | 0.004134 |
| 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | 0.005689 |
| 6 6 2 6 | 2 1 1 1 | 44 82 | (-) 7820 | -0.004401 |
| 6 6 2 6 | 4 1 1 1 | 46 82 | (+) 7822 | 0.003728 |
| 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | 0.004644 |
| 6 6 2 6 | 1 2 1 1 | 43 83 | (+) 7915 | 0.004649 |
| 6 6 2 6 | 1 2 1 1 | 43 83 | (-) 7915 | 0.003565 |
| 6 6 2 6 | 2 3 1 1 | 44 84 | (-) 8012 | 0.003443 |
| 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.008551 |
| 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.010900 |
| 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | 0.004134 |
| 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | 0.005689 |
| 5 7 1 7 | 9 1 3 1 | 37 89 | (-) 8485 | -0.004401 |
| 5 7 1 7 | 11 1 3 1 | 39 89 | (+) 8487 | 0.003728 |
| 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | 0.004644 |
| 5 7 1 7 | 8 2 3 1 | 36 90 | (+) 8580 | 0.004649 |
| 5 7 1 7 | 8 2 3 1 | 36 90 | (-) 8580 | 0.003565 |
| 5 7 1 7 | 9 3 3 1 | 37 91 | (-) 8677 | 0.003443 |
| 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.008551 |
| 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.010900 |
| 5 2 2 1 | 3 2 1 3 | 24 16 | (-) 10164 | -0.003324 |
| 5 2 2 1 | 14 2 1 3 | 35 16 | (-) 10175 | 0.003324 |
| 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.008874 |
| 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.004712 |
| 6 1 1 2 | 2 1 2 1 | 9 22 | (-) 10557 | -0.004263 |
| 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.010461 |
| 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.005420 |
| 2 1 5 2 | 1 1 2 1 | 46 22 | (-) 10594 | -0.003557 |
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.009585 |
| 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.004730 |
| 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.005946 |
| 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.006363 |
| 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.004374 |
| 8 3 2 1 | 1 2 1 3 | 22 16 | (-) 14786 | 0.003324 |
| 5 3 3 1 | 3 2 1 3 | 27 16 | (-) 14791 | 0.003324 |
| 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.008874 |
| 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.004712 |
| 7 1 1 3 | 2 1 2 1 | 9 25 | (-) 15385 | -0.004263 |
| 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.010461 |
| 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.005420 |
| 3 1 5 3 | 1 1 2 1 | 46 25 | (-) 15422 | -0.003557 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.009585 |
| 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.004730 |
| 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.005946 |
| 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.006363 |
| 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.004374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.199353
Printed all double excitations greater than 0.003214
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5357 %
Double Excitation Contribution (+/-): 0.1121 % / 99.3523 %
||T1||/||T2|| : 0.0734
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 | | -0.044573 |
| 3 7 | 1 1 | 90 | | 0.044573 |
| 6 2 | 1 1 | 43 | | 0.021753 |
| 7 3 | 1 1 | 50 | | -0.021753 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.690878 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | 0.690878 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.014638
Printed all double excitations greater than 0.199464
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9185 %
Double Excitation Contribution (+/-): 0.1073 % / 98.9743 %
||T1||/||T2|| : 0.0963
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 | | -0.046928 |
| 3 7 | 1 1 | 90 | | -0.046928 |
| 5 1 | 1 2 | 15 | | -0.021849 |
| 5 1 | 1 3 | 29 | | -0.053737 |
| 6 2 | 1 1 | 43 | | 0.020880 |
| 7 3 | 1 1 | 50 | | 0.020880 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.689463 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.689463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.019167
Printed all double excitations greater than 0.199079
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= 0.550688
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.349505 9.510522
2 0.550647 14.983874
3 0.553749 15.068269
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= 0.553749
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.349502 9.510434
2 0.550583 14.982126
3 0.553685 15.066534
Converged root to diff. 0.000064 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -198.773719521114288
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3563 %
Double Excitation Contribution (+/-): 0.1285 % / 0.5152 %
||T1||/||T2|| : 12.4241
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.977688 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | -0.004089 |
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.010128 |
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | 0.012447 |
| 5 1 1 1 | 2 2 2 2 | 16 15 | (-) 1360 | 0.008350 |
| 5 1 1 1 | 3 2 2 2 | 17 15 | (-) 1361 | 0.005497 |
| 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | 0.004316 |
| 5 1 1 1 | 8 2 2 2 | 22 15 | (-) 1366 | 0.003286 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.008821 |
| 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.008821 |
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1452 | -0.003677 |
| 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | 0.014407 |
| 5 1 1 1 | 4 3 1 3 | 4 29 | (-) 2692 | -0.005015 |
| 5 1 1 1 | 13 3 1 3 | 13 29 | (-) 2701 | -0.004670 |
| 5 1 1 1 | 6 3 2 3 | 20 29 | (-) 2708 | -0.004670 |
| 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.015348 |
| 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.006993 |
| 5 1 1 1 | 1 4 1 3 | 1 30 | (-) 2785 | -0.005615 |
| 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.006881 |
| 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.006881 |
| 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.010710 |
| 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.005979 |
| 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | 0.003586 |
| 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | 0.003586 |
| 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | 0.011018 |
| 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.009141 |
| 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | -0.006605 |
| 5 1 1 1 | 4 11 3 3 | 32 37 | (-) 3488 | 0.003841 |
| 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.008805 |
| 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.005024 |
| 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.004713 |
| 7 1 3 1 | 6 3 1 3 | 55 29 | (-) 2743 | -0.004450 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.006074 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.007538 |
| 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | -0.003371 |
| 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | 0.003922 |
| 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | 0.003901 |
| 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.006591 |
| 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | 0.003901 |
| 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.006591 |
| 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.004713 |
| 1 1 5 1 | 6 3 1 3 | 62 29 | (-) 2750 | -0.004450 |
| 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.004109 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.006074 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.007538 |
| 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | -0.003371 |
| 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | 0.003922 |
| 2 1 6 1 | 1 2 1 3 | 83 28 | (-) 2675 | -0.003270 |
| 2 1 6 1 | 3 2 1 3 | 85 28 | (+) 2677 | 0.005759 |
| 3 1 7 1 | 6 2 1 3 | 95 28 | (-) 2687 | 0.005382 |
| 3 1 7 1 | 7 2 1 3 | 96 28 | (-) 2688 | -0.005533 |
| 5 2 1 2 | 12 4 2 1 | 26 43 | (-) 4058 | -0.003383 |
| 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | 0.005198 |
| 1 2 5 2 | 13 3 2 1 | 82 42 | (+) 4018 | 0.003670 |
| 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | 0.004604 |
| 2 2 6 2 | 4 3 1 1 | 86 42 | (-) 4022 | 0.003612 |
| 5 3 1 3 | 5 4 2 1 | 19 50 | (-) 4723 | -0.003383 |
| 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | 0.005198 |
| 1 3 5 3 | 6 3 2 1 | 75 49 | (+) 4683 | 0.003670 |
| 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | 0.004604 |
| 1 3 5 3 | 10 3 2 1 | 79 49 | (-) 4687 | 0.003612 |
| 7 5 3 5 | 6 2 1 2 | 55 69 | (-) 6583 | 0.003624 |
| 7 5 3 5 | 6 6 1 2 | 55 73 | (-) 6967 | 0.003215 |
| 1 5 5 5 | 1 2 1 2 | 57 69 | (-) 6585 | -0.003280 |
| 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | -0.006551 |
| 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | 0.004125 |
| 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | 0.005682 |
| 6 6 2 6 | 2 1 1 1 | 44 82 | (-) 7820 | -0.004403 |
| 6 6 2 6 | 4 1 1 1 | 46 82 | (+) 7822 | 0.003728 |
| 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | 0.004648 |
| 6 6 2 6 | 1 2 1 1 | 43 83 | (+) 7915 | 0.004646 |
| 6 6 2 6 | 1 2 1 1 | 43 83 | (-) 7915 | 0.003564 |
| 6 6 2 6 | 2 3 1 1 | 44 84 | (-) 8012 | 0.003442 |
| 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.008537 |
| 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.010886 |
| 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | 0.004125 |
| 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | 0.005682 |
| 5 7 1 7 | 9 1 3 1 | 37 89 | (-) 8485 | -0.004403 |
| 5 7 1 7 | 11 1 3 1 | 39 89 | (+) 8487 | 0.003728 |
| 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | 0.004648 |
| 5 7 1 7 | 8 2 3 1 | 36 90 | (+) 8580 | 0.004646 |
| 5 7 1 7 | 8 2 3 1 | 36 90 | (-) 8580 | 0.003564 |
| 5 7 1 7 | 9 3 3 1 | 37 91 | (-) 8677 | 0.003442 |
| 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.008537 |
| 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.010886 |
| 5 2 2 1 | 3 2 1 3 | 24 16 | (-) 10164 | -0.003323 |
| 5 2 2 1 | 14 2 1 3 | 35 16 | (-) 10175 | 0.003323 |
| 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.008852 |
| 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.004705 |
| 6 1 1 2 | 2 1 2 1 | 9 22 | (-) 10557 | -0.004260 |
| 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.010433 |
| 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.005407 |
| 2 1 5 2 | 1 1 2 1 | 46 22 | (-) 10594 | -0.003556 |
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.009441 |
| 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.004693 |
| 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.005931 |
| 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.006356 |
| 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.004371 |
| 8 3 2 1 | 1 2 1 3 | 22 16 | (-) 14786 | 0.003323 |
| 5 3 3 1 | 3 2 1 3 | 27 16 | (-) 14791 | 0.003323 |
| 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.008852 |
| 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.004705 |
| 7 1 1 3 | 2 1 2 1 | 9 25 | (-) 15385 | -0.004260 |
| 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.010433 |
| 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.005407 |
| 3 1 5 3 | 1 1 2 1 | 46 25 | (-) 15422 | -0.003556 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.009441 |
| 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.004693 |
| 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.005931 |
| 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.006356 |
| 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.004371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.199355
Printed all double excitations greater than 0.003209
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5463 %
Double Excitation Contribution (+/-): 0.1119 % / 99.3418 %
||T1||/||T2|| : 0.0741
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 | | -0.045093 |
| 3 7 | 1 1 | 90 | | 0.045093 |
| 6 2 | 1 1 | 43 | | 0.021886 |
| 7 3 | 1 1 | 50 | | -0.021886 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.690820 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | 0.690820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.014782
Printed all double excitations greater than 0.199453
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9246 %
Double Excitation Contribution (+/-): 0.1071 % / 98.9683 %
||T1||/||T2|| : 0.0966
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 | | -0.047524 |
| 3 7 | 1 1 | 90 | | -0.047524 |
| 5 1 | 1 2 | 15 | | -0.022135 |
| 5 1 | 1 3 | 29 | | -0.053078 |
| 6 2 | 1 1 | 43 | | 0.020973 |
| 7 3 | 1 1 | 50 | | 0.020973 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.689419 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.689419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.019231
Printed all double excitations greater than 0.199073
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= 0.550583
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.349505 9.510524
2 0.550649 14.983934
Converged root to diff. -0.000066 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.776754993408304
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5105 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3563 %
Double Excitation Contribution (+/-): 0.1285 % / 0.5152 %
||T1||/||T2|| : 12.4241
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.977688 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | -0.004089 |
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.010128 |
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | 0.012447 |
| 5 1 1 1 | 2 2 2 2 | 16 15 | (-) 1360 | 0.008350 |
| 5 1 1 1 | 3 2 2 2 | 17 15 | (-) 1361 | 0.005497 |
| 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | 0.004316 |
| 5 1 1 1 | 8 2 2 2 | 22 15 | (-) 1366 | 0.003286 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.008821 |
| 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.008821 |
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1452 | -0.003677 |
| 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | 0.014407 |
| 5 1 1 1 | 4 3 1 3 | 4 29 | (-) 2692 | -0.005015 |
| 5 1 1 1 | 13 3 1 3 | 13 29 | (-) 2701 | -0.004670 |
| 5 1 1 1 | 6 3 2 3 | 20 29 | (-) 2708 | -0.004670 |
| 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.015348 |
| 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.006993 |
| 5 1 1 1 | 1 4 1 3 | 1 30 | (-) 2785 | -0.005615 |
| 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.006881 |
| 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.006881 |
| 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.010710 |
| 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.005979 |
| 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | 0.003586 |
| 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | 0.003586 |
| 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | 0.011018 |
| 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.009141 |
| 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | -0.006605 |
| 5 1 1 1 | 4 11 3 3 | 32 37 | (-) 3488 | 0.003841 |
| 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.008805 |
| 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.005024 |
| 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.004713 |
| 7 1 3 1 | 6 3 1 3 | 55 29 | (-) 2743 | -0.004450 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.006074 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.007538 |
| 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | -0.003371 |
| 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | 0.003922 |
| 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | 0.003901 |
| 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.006591 |
| 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | 0.003901 |
| 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.006591 |
| 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.004713 |
| 1 1 5 1 | 6 3 1 3 | 62 29 | (-) 2750 | -0.004450 |
| 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.004109 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.006074 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.007538 |
| 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | -0.003371 |
| 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | 0.003922 |
| 2 1 6 1 | 1 2 1 3 | 83 28 | (-) 2675 | -0.003270 |
| 2 1 6 1 | 3 2 1 3 | 85 28 | (+) 2677 | 0.005759 |
| 3 1 7 1 | 6 2 1 3 | 95 28 | (-) 2687 | 0.005382 |
| 3 1 7 1 | 7 2 1 3 | 96 28 | (-) 2688 | -0.005533 |
| 5 2 1 2 | 12 4 2 1 | 26 43 | (-) 4058 | -0.003383 |
| 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | 0.005198 |
| 1 2 5 2 | 13 3 2 1 | 82 42 | (+) 4018 | 0.003670 |
| 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | 0.004604 |
| 2 2 6 2 | 4 3 1 1 | 86 42 | (-) 4022 | 0.003612 |
| 5 3 1 3 | 5 4 2 1 | 19 50 | (-) 4723 | -0.003383 |
| 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | 0.005198 |
| 1 3 5 3 | 6 3 2 1 | 75 49 | (+) 4683 | 0.003670 |
| 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | 0.004604 |
| 1 3 5 3 | 10 3 2 1 | 79 49 | (-) 4687 | 0.003612 |
| 7 5 3 5 | 6 2 1 2 | 55 69 | (-) 6583 | 0.003624 |
| 7 5 3 5 | 6 6 1 2 | 55 73 | (-) 6967 | 0.003215 |
| 1 5 5 5 | 1 2 1 2 | 57 69 | (-) 6585 | -0.003280 |
| 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | -0.006551 |
| 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | 0.004125 |
| 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | 0.005682 |
| 6 6 2 6 | 2 1 1 1 | 44 82 | (-) 7820 | -0.004403 |
| 6 6 2 6 | 4 1 1 1 | 46 82 | (+) 7822 | 0.003728 |
| 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | 0.004648 |
| 6 6 2 6 | 1 2 1 1 | 43 83 | (+) 7915 | 0.004646 |
| 6 6 2 6 | 1 2 1 1 | 43 83 | (-) 7915 | 0.003564 |
| 6 6 2 6 | 2 3 1 1 | 44 84 | (-) 8012 | 0.003442 |
| 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.008537 |
| 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.010886 |
| 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | 0.004125 |
| 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | 0.005682 |
| 5 7 1 7 | 9 1 3 1 | 37 89 | (-) 8485 | -0.004403 |
| 5 7 1 7 | 11 1 3 1 | 39 89 | (+) 8487 | 0.003728 |
| 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | 0.004648 |
| 5 7 1 7 | 8 2 3 1 | 36 90 | (+) 8580 | 0.004646 |
| 5 7 1 7 | 8 2 3 1 | 36 90 | (-) 8580 | 0.003564 |
| 5 7 1 7 | 9 3 3 1 | 37 91 | (-) 8677 | 0.003442 |
| 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.008537 |
| 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.010886 |
| 5 2 2 1 | 3 2 1 3 | 24 16 | (-) 10164 | -0.003323 |
| 5 2 2 1 | 14 2 1 3 | 35 16 | (-) 10175 | 0.003323 |
| 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.008852 |
| 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.004705 |
| 6 1 1 2 | 2 1 2 1 | 9 22 | (-) 10557 | -0.004260 |
| 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.010433 |
| 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.005407 |
| 2 1 5 2 | 1 1 2 1 | 46 22 | (-) 10594 | -0.003556 |
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.009441 |
| 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.004693 |
| 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.005931 |
| 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.006356 |
| 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.004371 |
| 8 3 2 1 | 1 2 1 3 | 22 16 | (-) 14786 | 0.003323 |
| 5 3 3 1 | 3 2 1 3 | 27 16 | (-) 14791 | 0.003323 |
| 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.008852 |
| 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.004705 |
| 7 1 1 3 | 2 1 2 1 | 9 25 | (-) 15385 | -0.004260 |
| 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.010433 |
| 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.005407 |
| 3 1 5 3 | 1 1 2 1 | 46 25 | (-) 15422 | -0.003556 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.009441 |
| 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.004693 |
| 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.005931 |
| 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.006356 |
| 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.004371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.199355
Printed all double excitations greater than 0.003209
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5463 %
Double Excitation Contribution (+/-): 0.1119 % / 99.3418 %
||T1||/||T2|| : 0.0741
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 | | -0.045093 |
| 3 7 | 1 1 | 90 | | 0.045093 |
| 6 2 | 1 1 | 43 | | 0.021886 |
| 7 3 | 1 1 | 50 | | -0.021886 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.690820 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | 0.690820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.014782
Printed all double excitations greater than 0.199453
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.349505
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.349779 9.517966
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.349779
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.349779 9.517959
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -198.977625912625655
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3586 %
Double Excitation Contribution (+/-): 0.1282 % / 0.5132 %
||T1||/||T2|| : 12.4459
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.977697 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | -0.004087 |
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.010103 |
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | 0.012415 |
| 5 1 1 1 | 2 2 2 2 | 16 15 | (-) 1360 | 0.008344 |
| 5 1 1 1 | 3 2 2 2 | 17 15 | (-) 1361 | 0.005492 |
| 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | 0.004311 |
| 5 1 1 1 | 8 2 2 2 | 22 15 | (-) 1366 | 0.003285 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.008807 |
| 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.008807 |
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1452 | -0.003670 |
| 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | 0.014390 |
| 5 1 1 1 | 4 3 1 3 | 4 29 | (-) 2692 | -0.005005 |
| 5 1 1 1 | 13 3 1 3 | 13 29 | (-) 2701 | -0.004664 |
| 5 1 1 1 | 6 3 2 3 | 20 29 | (-) 2708 | -0.004664 |
| 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.015278 |
| 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.006975 |
| 5 1 1 1 | 1 4 1 3 | 1 30 | (-) 2785 | -0.005613 |
| 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.006860 |
| 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.006860 |
| 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.010692 |
| 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.005967 |
| 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | 0.003578 |
| 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | 0.003578 |
| 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | 0.010998 |
| 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.009135 |
| 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | -0.006601 |
| 5 1 1 1 | 4 11 3 3 | 32 37 | (-) 3488 | 0.003839 |
| 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.008785 |
| 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.005017 |
| 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.004696 |
| 7 1 3 1 | 6 3 1 3 | 55 29 | (-) 2743 | -0.004443 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.006052 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.007514 |
| 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | -0.003363 |
| 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | 0.003913 |
| 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | 0.003900 |
| 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.006589 |
| 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | 0.003900 |
| 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.006589 |
| 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.004696 |
| 1 1 5 1 | 6 3 1 3 | 62 29 | (-) 2750 | -0.004443 |
| 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.004103 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.006052 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.007514 |
| 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | -0.003363 |
| 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | 0.003913 |
| 2 1 6 1 | 1 2 1 3 | 83 28 | (-) 2675 | -0.003261 |
| 2 1 6 1 | 3 2 1 3 | 85 28 | (+) 2677 | 0.005759 |
| 3 1 7 1 | 6 2 1 3 | 95 28 | (-) 2687 | 0.005375 |
| 3 1 7 1 | 7 2 1 3 | 96 28 | (-) 2688 | -0.005516 |
| 5 2 1 2 | 12 4 2 1 | 26 43 | (-) 4058 | -0.003386 |
| 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | 0.005196 |
| 1 2 5 2 | 13 3 2 1 | 82 42 | (+) 4018 | 0.003662 |
| 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | 0.004601 |
| 2 2 6 2 | 4 3 1 1 | 86 42 | (-) 4022 | 0.003616 |
| 5 3 1 3 | 5 4 2 1 | 19 50 | (-) 4723 | -0.003386 |
| 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | 0.005196 |
| 1 3 5 3 | 6 3 2 1 | 75 49 | (+) 4683 | 0.003662 |
| 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | 0.004601 |
| 1 3 5 3 | 10 3 2 1 | 79 49 | (-) 4687 | 0.003616 |
| 7 5 3 5 | 6 2 1 2 | 55 69 | (-) 6583 | 0.003623 |
| 7 5 3 5 | 6 6 1 2 | 55 73 | (-) 6967 | 0.003215 |
| 1 5 5 5 | 1 2 1 2 | 57 69 | (-) 6585 | -0.003282 |
| 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | -0.006548 |
| 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | 0.004112 |
| 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | 0.005673 |
| 6 6 2 6 | 2 1 1 1 | 44 82 | (-) 7820 | -0.004406 |
| 6 6 2 6 | 4 1 1 1 | 46 82 | (+) 7822 | 0.003728 |
| 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | 0.004653 |
| 6 6 2 6 | 1 2 1 1 | 43 83 | (+) 7915 | 0.004644 |
| 6 6 2 6 | 1 2 1 1 | 43 83 | (-) 7915 | 0.003561 |
| 6 6 2 6 | 2 3 1 1 | 44 84 | (-) 8012 | 0.003441 |
| 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.008516 |
| 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.010868 |
| 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | 0.004112 |
| 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | 0.005673 |
| 5 7 1 7 | 9 1 3 1 | 37 89 | (-) 8485 | -0.004406 |
| 5 7 1 7 | 11 1 3 1 | 39 89 | (+) 8487 | 0.003728 |
| 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | 0.004653 |
| 5 7 1 7 | 8 2 3 1 | 36 90 | (+) 8580 | 0.004644 |
| 5 7 1 7 | 8 2 3 1 | 36 90 | (-) 8580 | 0.003561 |
| 5 7 1 7 | 9 3 3 1 | 37 91 | (-) 8677 | 0.003441 |
| 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.008516 |
| 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.010868 |
| 5 2 2 1 | 3 2 1 3 | 24 16 | (-) 10164 | -0.003322 |
| 5 2 2 1 | 14 2 1 3 | 35 16 | (-) 10175 | 0.003322 |
| 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.008817 |
| 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.004696 |
| 6 1 1 2 | 2 1 2 1 | 9 22 | (-) 10557 | -0.004255 |
| 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.010392 |
| 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.005389 |
| 2 1 5 2 | 1 1 2 1 | 46 22 | (-) 10594 | -0.003555 |
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.009371 |
| 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.004657 |
| 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.005912 |
| 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.006346 |
| 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.004365 |
| 8 3 2 1 | 1 2 1 3 | 22 16 | (-) 14786 | 0.003322 |
| 5 3 3 1 | 3 2 1 3 | 27 16 | (-) 14791 | 0.003322 |
| 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.008817 |
| 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.004696 |
| 7 1 1 3 | 2 1 2 1 | 9 25 | (-) 15385 | -0.004255 |
| 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.010392 |
| 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.005389 |
| 3 1 5 3 | 1 1 2 1 | 46 25 | (-) 15422 | -0.003555 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.009371 |
| 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.004657 |
| 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.005912 |
| 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.006346 |
| 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.004365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.199358
Printed all double excitations greater than 0.003204
*******************************************************************************
--------------------------
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= 0.955486
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3686719851 10.0320750328
2 0.8076290087 21.9767032554
3 0.8488231570 23.0976530520
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.958732481274296
@@ 6 2 -198.519775457608347
@@ 6 3 -198.478581309309760
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.2751 %
Double Excitation Contribution : 15.7249 %
||T1||/||T2|| : 2.3150
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 22 | | 0.906698 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.341453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.183603
Printed all double excitations greater than 0.079309
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.0330 %
Double Excitation Contribution : 88.9670 %
||T1||/||T2|| : 0.3522
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 | | 0.091569 |
| 5 2 | 1 1 | 22 | | 0.308638 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | -0.897446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9534
Printed all single excitations greater than 0.066432
Printed all double excitations greater than 0.188645
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6610 %
Double Excitation Contribution : 6.3390 %
||T1||/||T2|| : 3.8439
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 | | 0.958631 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.128900 |
| 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | -0.066097 |
| 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.061147 |
| 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.055901 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.059427 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.193557
Printed all double excitations greater than 0.050355
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= 0.848823
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.369030 10.041824
2 0.810664 22.059287
3 0.848738 23.095338
Converged root to diff. 0.000085 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -198.478666398583670
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.4421 %
Double Excitation Contribution : 15.5579 %
||T1||/||T2|| : 2.3297
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 22 | | 0.907618 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.339202 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.183785
Printed all double excitations greater than 0.078887
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.9884 %
Double Excitation Contribution : 89.0116 %
||T1||/||T2|| : 0.3514
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 | | 0.092659 |
| 5 2 | 1 1 | 22 | | 0.307483 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | -0.897457 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9532
Printed all single excitations greater than 0.066298
Printed all double excitations greater than 0.188692
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6846 %
Double Excitation Contribution : 6.3154 %
||T1||/||T2|| : 3.8515
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 | | 0.958762 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.128172 |
| 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | -0.066009 |
| 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.060861 |
| 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.055586 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.059196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.193582
Printed all double excitations greater than 0.050261
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= 0.810664
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.369154 10.045203
2 0.811713 22.087844
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= 0.811713
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.369151 10.045117
2 0.811685 22.087060
Converged root to diff. 0.000029 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.515719919729747
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.4979 %
Double Excitation Contribution : 15.5021 %
||T1||/||T2|| : 2.3347
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 22 | | 0.907925 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.338450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.183845
Printed all double excitations greater than 0.078746
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.9741 %
Double Excitation Contribution : 89.0259 %
||T1||/||T2|| : 0.3511
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 | | 0.093050 |
| 5 2 | 1 1 | 22 | | 0.307092 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | -0.897458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9531
Printed all single excitations greater than 0.066254
Printed all double excitations greater than 0.188707
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.369151
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.370489 10.081506
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.370489
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.370485 10.081410
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -198.956919441098705
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.0764 %
Double Excitation Contribution : 14.9236 %
||T1||/||T2|| : 2.3876
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 22 | | 0.911104 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.330565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.184474
Printed all double excitations greater than 0.077262
*******************************************************************************
--------------------------
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= 0.886881
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3426318104 9.3234858340
2 0.7319965014 19.9186380403
3 0.8271307989 22.5073739602
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.984772655977082
@@ 6 2 -198.595407964917769
@@ 6 3 -198.500273667450671
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0449 %
Double Excitation Contribution (+/-): 0.1822 % / 2.7729 %
||T1||/||T2|| : 5.7306
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 22 | | 0.970627 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.136900 |
| 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.035399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.197023
Printed all double excitations greater than 0.034381
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.0381 %
Double Excitation Contribution (+/-): 2.3186 % / 76.6434 %
||T1||/||T2|| : 0.5162
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 | | 0.162568 |
| 5 2 | 1 1 | 22 | | 0.402587 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | -0.836292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9423
Printed all single excitations greater than 0.091735
Printed all double excitations greater than 0.177721
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.5074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9398 %
Double Excitation Contribution (+/-): 0.5610 % / 1.4992 %
||T1||/||T2|| : 6.8949
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 | | 0.973109 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | 0.063495 |
| 5 2 1 1 | 9 7 3 3 | 37 21 | (-) 1957 | -0.031603 |
| 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | -0.050289 |
| 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.029588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.197929
Printed all double excitations greater than 0.028707
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= 0.827131
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.342763 9.327045
2 0.733805 19.967857
3 0.827080 22.505994
Converged root to diff. 0.000051 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -198.500324394403066
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0642 %
Double Excitation Contribution (+/-): 0.1821 % / 2.7538 %
||T1||/||T2|| : 5.7499
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 22 | | 0.970738 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.136271 |
| 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.035327 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.197042
Printed all double excitations greater than 0.034269
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9679 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.0286 %
Double Excitation Contribution (+/-): 2.3190 % / 76.6524 %
||T1||/||T2|| : 0.5160
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 54 | | 0.163712 |
| 5 2 | 1 1 | 22 | | 0.401770 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | -0.836201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9420
Printed all single excitations greater than 0.091714
Printed all double excitations greater than 0.177732
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.5060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9451 %
Double Excitation Contribution (+/-): 0.5582 % / 1.4967 %
||T1||/||T2|| : 6.9039
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 | | 0.973153 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | 0.063316 |
| 5 2 1 1 | 9 7 3 3 | 37 21 | (-) 1957 | -0.031568 |
| 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | -0.050116 |
| 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.029501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.197934
Printed all double excitations greater than 0.028670
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= 0.733805
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.342965 9.332553
2 0.736529 20.041987
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= 0.736529
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.342963 9.332498
2 0.736451 20.039851
Converged root to diff. 0.000078 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.590953454821715
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0922 %
Double Excitation Contribution (+/-): 0.1819 % / 2.7259 %
||T1||/||T2|| : 5.7784
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 22 | | 0.970898 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.135359 |
| 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.035221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.197071
Printed all double excitations greater than 0.034105
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.0173 %
Double Excitation Contribution (+/-): 2.3191 % / 76.6636 %
||T1||/||T2|| : 0.5158
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 | | 0.165512 |
| 5 2 | 1 1 | 22 | | 0.400550 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | -0.836059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9417
Printed all single excitations greater than 0.091689
Printed all double excitations greater than 0.177744
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.342963
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.343754 9.354017
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.343754
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.343754 9.354027
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -198.983650297903722
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1956 %
Double Excitation Contribution (+/-): 0.1814 % / 2.6230 %
||T1||/||T2|| : 5.8872
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 22 | | 0.971492 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.131937 |
| 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.034832 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.197176
Printed all double excitations greater than 0.033493
*******************************************************************************
--------------------------
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= 0.955486
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3686719851 10.0320750328
2 0.8076290087 21.9767032554
3 0.8488231570 23.0976530520
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.958732481274296
@@ 7 2 -198.519775457608347
@@ 7 3 -198.478581309309760
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.2751 %
Double Excitation Contribution : 15.7249 %
||T1||/||T2|| : 2.3150
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 25 | | 0.906698 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.341453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.183603
Printed all double excitations greater than 0.079309
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.0330 %
Double Excitation Contribution : 88.9670 %
||T1||/||T2|| : 0.3522
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 | | 0.091569 |
| 5 3 | 1 1 | 25 | | 0.308638 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | -0.897446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9534
Printed all single excitations greater than 0.066432
Printed all double excitations greater than 0.188645
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6610 %
Double Excitation Contribution : 6.3390 %
||T1||/||T2|| : 3.8439
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 | | 0.958631 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.128900 |
| 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | -0.066097 |
| 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.061147 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.059427 |
| 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.055901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.193557
Printed all double excitations greater than 0.050355
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= 0.848823
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.369030 10.041824
2 0.810664 22.059287
3 0.848738 23.095338
Converged root to diff. 0.000085 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -198.478666398583641
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.4421 %
Double Excitation Contribution : 15.5579 %
||T1||/||T2|| : 2.3297
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 25 | | 0.907618 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.339202 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.183785
Printed all double excitations greater than 0.078887
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.9884 %
Double Excitation Contribution : 89.0116 %
||T1||/||T2|| : 0.3514
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 | | 0.092659 |
| 5 3 | 1 1 | 25 | | 0.307483 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | -0.897457 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9532
Printed all single excitations greater than 0.066298
Printed all double excitations greater than 0.188692
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6846 %
Double Excitation Contribution : 6.3154 %
||T1||/||T2|| : 3.8515
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 | | 0.958762 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.128172 |
| 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | -0.066009 |
| 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.060861 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.059196 |
| 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.055586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.193582
Printed all double excitations greater than 0.050261
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= 0.810664
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.369154 10.045203
2 0.811713 22.087844
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= 0.811713
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.369151 10.045117
2 0.811685 22.087060
Converged root to diff. 0.000029 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.515719919729747
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.4979 %
Double Excitation Contribution : 15.5021 %
||T1||/||T2|| : 2.3347
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 25 | | 0.907925 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.338450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.183845
Printed all double excitations greater than 0.078746
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.9741 %
Double Excitation Contribution : 89.0259 %
||T1||/||T2|| : 0.3511
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 | | 0.093050 |
| 5 3 | 1 1 | 25 | | 0.307092 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | -0.897458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9531
Printed all single excitations greater than 0.066254
Printed all double excitations greater than 0.188707
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.369151
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.370489 10.081506
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.370489
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.370485 10.081410
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -198.956919441098705
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.0764 %
Double Excitation Contribution : 14.9236 %
||T1||/||T2|| : 2.3876
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 25 | | 0.911104 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.330565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.184474
Printed all double excitations greater than 0.077262
*******************************************************************************
--------------------------
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= 0.886881
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3426318104 9.3234858340
2 0.7319965014 19.9186380403
3 0.8271307989 22.5073739602
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.984772655977054
@@ 7 2 -198.595407964917740
@@ 7 3 -198.500273667450671
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0449 %
Double Excitation Contribution (+/-): 0.1822 % / 2.7729 %
||T1||/||T2|| : 5.7306
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 25 | | 0.970627 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.136900 |
| 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.035399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.197023
Printed all double excitations greater than 0.034381
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.0381 %
Double Excitation Contribution (+/-): 2.3186 % / 76.6434 %
||T1||/||T2|| : 0.5162
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 | | 0.162568 |
| 5 3 | 1 1 | 25 | | 0.402587 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | -0.836292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9423
Printed all single excitations greater than 0.091735
Printed all double excitations greater than 0.177721
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.5074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9398 %
Double Excitation Contribution (+/-): 0.5610 % / 1.4992 %
||T1||/||T2|| : 6.8949
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 | | 0.973109 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | 0.063495 |
| 5 3 1 1 | 12 7 3 3 | 40 21 | (-) 1960 | -0.031603 |
| 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | -0.050289 |
| 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.029588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.197929
Printed all double excitations greater than 0.028707
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= 0.827131
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.342763 9.327045
2 0.733805 19.967857
3 0.827080 22.505994
Converged root to diff. 0.000051 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -198.500324394403066
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0642 %
Double Excitation Contribution (+/-): 0.1821 % / 2.7538 %
||T1||/||T2|| : 5.7499
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 25 | | 0.970738 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.136271 |
| 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.035327 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.197042
Printed all double excitations greater than 0.034269
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9679 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.0286 %
Double Excitation Contribution (+/-): 2.3190 % / 76.6524 %
||T1||/||T2|| : 0.5160
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 57 | | 0.163712 |
| 5 3 | 1 1 | 25 | | 0.401770 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | -0.836201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9420
Printed all single excitations greater than 0.091714
Printed all double excitations greater than 0.177732
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.5060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9451 %
Double Excitation Contribution (+/-): 0.5582 % / 1.4967 %
||T1||/||T2|| : 6.9039
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 | | 0.973153 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | 0.063316 |
| 5 3 1 1 | 12 7 3 3 | 40 21 | (-) 1960 | -0.031568 |
| 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | -0.050116 |
| 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.029501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.197934
Printed all double excitations greater than 0.028670
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= 0.733805
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.342965 9.332553
2 0.736529 20.041987
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= 0.736529
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.342963 9.332498
2 0.736451 20.039851
Converged root to diff. 0.000078 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.590953454821687
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0922 %
Double Excitation Contribution (+/-): 0.1819 % / 2.7259 %
||T1||/||T2|| : 5.7784
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 25 | | 0.970898 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.135359 |
| 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.035221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.197071
Printed all double excitations greater than 0.034105
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.0173 %
Double Excitation Contribution (+/-): 2.3191 % / 76.6636 %
||T1||/||T2|| : 0.5158
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 | | 0.165512 |
| 5 3 | 1 1 | 25 | | 0.400550 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | -0.836059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9417
Printed all single excitations greater than 0.091689
Printed all double excitations greater than 0.177744
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.342963
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.343754 9.354017
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.343754
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.343754 9.354027
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -198.983650297903722
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1956 %
Double Excitation Contribution (+/-): 0.1814 % / 2.6230 %
||T1||/||T2|| : 5.8872
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 25 | | 0.971492 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.131937 |
| 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.034832 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.197176
Printed all double excitations greater than 0.033493
*******************************************************************************
--------------------------
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= 0.975359
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5371622189 14.6169275227
2 0.8642426659 23.5172392319
3 0.9744540471 26.5162434706
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.790242247388392
@@ 8 2 -198.463161800448404
@@ 8 3 -198.352950419229813
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1226 %
Double Excitation Contribution : 99.8774 %
||T1||/||T2|| : 0.0350
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.020999 |
| 3 6 | 1 1 | 30 | | -0.020999 |
| 6 3 | 1 1 | 17 | | -0.010973 |
| 7 2 | 1 1 | 10 | | 0.010973 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.692738 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.692738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.007003
Printed all double excitations greater than 0.199877
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.5172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3931 %
Double Excitation Contribution : 98.6069 %
||T1||/||T2|| : 0.1189
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 | | -0.079019 |
| 3 6 | 1 1 | 30 | | -0.079019 |
| 6 3 | 1 1 | 17 | | -0.024879 |
| 7 2 | 1 1 | 10 | | -0.024879 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | -0.683195 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.683195 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.023606
Printed all double excitations greater than 0.198602
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.5162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7530 %
Double Excitation Contribution : 5.2470 %
||T1||/||T2|| : 4.2495
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 | | -0.682724 |
| 3 6 | 1 1 | 30 | | 0.682724 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.091481 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | -0.091481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.194682
Printed all double excitations greater than 0.045813
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= 0.974454
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.537185 14.617542
2 0.864303 23.518877
3 0.974453 26.516202
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -198.352951929713356
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1226 %
Double Excitation Contribution : 99.8774 %
||T1||/||T2|| : 0.0350
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.021001 |
| 3 6 | 1 1 | 30 | | -0.021001 |
| 6 3 | 1 1 | 17 | | -0.010973 |
| 7 2 | 1 1 | 10 | | 0.010973 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.692738 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.692738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.007003
Printed all double excitations greater than 0.199877
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.5189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3931 %
Double Excitation Contribution : 98.6069 %
||T1||/||T2|| : 0.1189
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 | | -0.079019 |
| 3 6 | 1 1 | 30 | | -0.079019 |
| 6 3 | 1 1 | 17 | | -0.024879 |
| 7 2 | 1 1 | 10 | | -0.024879 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | -0.683195 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.683195 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.023606
Printed all double excitations greater than 0.198602
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.5162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7530 %
Double Excitation Contribution : 5.2470 %
||T1||/||T2|| : 4.2495
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 | | -0.682724 |
| 3 6 | 1 1 | 30 | | 0.682724 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.091481 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | -0.091481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.194682
Printed all double excitations greater than 0.045813
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= 0.864303
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.539877 14.690799
2 0.871376 23.711355
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= 0.871376
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.539708 14.686190
2 0.870937 23.699411
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= 0.870937
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.539718 14.686476
2 0.870965 23.700153
Converged root to diff. -0.000027 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.456439849248738
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1248 %
Double Excitation Contribution : 99.8752 %
||T1||/||T2|| : 0.0354
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 | | 0.021226 |
| 3 6 | 1 1 | 30 | | -0.021226 |
| 6 3 | 1 1 | 17 | | -0.011040 |
| 7 2 | 1 1 | 10 | | 0.011040 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.692706 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.692706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.007066
Printed all double excitations greater than 0.199875
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.7002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6091 %
Double Excitation Contribution : 98.3909 %
||T1||/||T2|| : 0.1279
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 | | -0.085262 |
| 3 6 | 1 1 | 30 | | -0.085262 |
| 6 3 | 1 1 | 17 | | -0.025902 |
| 7 2 | 1 1 | 10 | | -0.025902 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | -0.681996 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.681996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.025370
Printed all double excitations greater than 0.198384
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.539718
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.547190 14.889801
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.547190
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.547031 14.885479
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.547031
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.547035 14.885571
Converged root to diff. -0.000003 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -198.780369772378890
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1311 %
Double Excitation Contribution : 99.8689 %
||T1||/||T2|| : 0.0362
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 | | 0.021862 |
| 3 6 | 1 1 | 30 | | -0.021862 |
| 6 3 | 1 1 | 17 | | -0.011202 |
| 7 2 | 1 1 | 10 | | 0.011202 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.692624 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.692624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.007241
Printed all double excitations greater than 0.199869
*******************************************************************************
--------------------------
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= 0.972084
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5410135036 14.7217263090
2 0.7744283501 21.0732673781
3 0.9496869651 25.8422968874
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.786390962736050
@@ 8 2 -198.552976116214296
@@ 8 3 -198.377717501197253
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7217 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5119 %
Double Excitation Contribution (+/-): 0.1127 % / 99.3754 %
||T1||/||T2|| : 0.0717
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 | | -0.043374 |
| 3 6 | 1 1 | 30 | | -0.043374 |
| 6 3 | 1 1 | 17 | | 0.021473 |
| 7 2 | 1 1 | 10 | | 0.021473 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.691015 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.691015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.014310
Printed all double excitations greater than 0.199487
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.0733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7967 %
Double Excitation Contribution (+/-): 0.1346 % / 98.0688 %
||T1||/||T2|| : 0.1353
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 | | 0.085486 |
| 3 6 | 1 1 | 30 | | -0.085486 |
| 6 3 | 1 1 | 17 | | 0.036619 |
| 7 2 | 1 1 | 10 | | -0.036619 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | 0.682471 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.682471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.026808
Printed all double excitations greater than 0.198195
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.8423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2878 %
Double Excitation Contribution (+/-): 0.4717 % / 1.2405 %
||T1||/||T2|| : 7.5765
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 | | 0.690318 |
| 3 6 | 1 1 | 30 | | 0.690318 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.045296 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.045296 |
| 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.035309 |
| 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.035309 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.198280
Printed all double excitations greater than 0.026171
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= 0.949687
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.541565 14.736729
2 0.775985 21.115634
3 0.949674 25.841952
Converged root to diff. 0.000013 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -198.377730166980882
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7367 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5139 %
Double Excitation Contribution (+/-): 0.1126 % / 99.3735 %
||T1||/||T2|| : 0.0719
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 | | -0.043475 |
| 3 6 | 1 1 | 30 | | -0.043475 |
| 6 3 | 1 1 | 17 | | 0.021491 |
| 7 2 | 1 1 | 10 | | 0.021491 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.691006 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.691006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.014337
Printed all double excitations greater than 0.199485
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1156 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8336 %
Double Excitation Contribution (+/-): 0.1348 % / 98.0316 %
||T1||/||T2|| : 0.1367
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 | | 0.086449 |
| 3 6 | 1 1 | 30 | | -0.086449 |
| 6 3 | 1 1 | 17 | | 0.036866 |
| 7 2 | 1 1 | 10 | | -0.036866 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | 0.682252 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.682252 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.027082
Printed all double excitations greater than 0.198158
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.8420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2900 %
Double Excitation Contribution (+/-): 0.4710 % / 1.2391 %
||T1||/||T2|| : 7.5815
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 | | 0.690334 |
| 3 6 | 1 1 | 30 | | 0.690334 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.045261 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.045261 |
| 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.035277 |
| 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.035277 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.198283
Printed all double excitations greater than 0.026154
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= 0.775985
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.545684 14.848818
2 0.787321 21.424105
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= 0.787321
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.545424 14.841732
2 0.786620 21.405018
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= 0.786620
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.545440 14.842168
2 0.786663 21.406178
Converged root to diff. -0.000043 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.540741870522709
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5281 %
Double Excitation Contribution (+/-): 0.1123 % / 99.3596 %
||T1||/||T2|| : 0.0729
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 | | -0.044198 |
| 3 6 | 1 1 | 30 | | -0.044198 |
| 6 3 | 1 1 | 17 | | 0.021660 |
| 7 2 | 1 1 | 10 | | 0.021660 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.690921 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.690921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.014534
Printed all double excitations greater than 0.199471
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.4062 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.1155 %
Double Excitation Contribution (+/-): 0.1353 % / 97.7492 %
||T1||/||T2|| : 0.1470
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 | | 0.093544 |
| 3 6 | 1 1 | 30 | | -0.093544 |
| 6 3 | 1 1 | 17 | | 0.038528 |
| 7 2 | 1 1 | 10 | | -0.038528 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | 0.680654 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.680654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.029089
Printed all double excitations greater than 0.197873
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.545440
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.550758 14.986890
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.550758
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.550647 14.983856
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.550647
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.550649 14.983920
Converged root to diff. -0.000002 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -198.776755522824914
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5469 %
Double Excitation Contribution (+/-): 0.1119 % / 99.3412 %
||T1||/||T2|| : 0.0742
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 | | -0.045131 |
| 3 6 | 1 1 | 30 | | -0.045131 |
| 6 3 | 1 1 | 17 | | 0.021886 |
| 7 2 | 1 1 | 10 | | 0.021886 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.690816 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.690816 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.014791
Printed all double excitations greater than 0.199452
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -198.7590257569
Total MP2 energy: -199.3066282381
Total CC2 energy: -199.3128726532
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 1.0244879 | 27.87773 | 224849.107 | 93.11 |
| ^1Ag | 2 | 1.1079378 | 30.14852 | 243164.247 | 96.26 |
| ^1Ag | 3 | 1.1085952 | 30.16641 | 243308.528 | 97.11 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.9356365 | 25.45996 | 205348.478 | 98.83 |
| ^3Ag | 2 | 1.0143207 | 27.60107 | 222617.661 | 99.28 |
| ^3Ag | 3 | 1.0687867 | 29.08316 | 234571.556 | 99.20 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.2291872 | 6.23650 | 50300.769 | 96.28 |
| ^1B3u | 2 | 0.9243687 | 25.15335 | 202875.486 | 94.90 |
| ^1B3u | 3 | 1.0116353 | 27.52800 | 222028.280 | 93.65 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.1778620 | 4.83987 | 39036.198 | 98.92 |
| ^3B3u | 2 | 0.9012152 | 24.52331 | 197793.863 | 98.46 |
| ^3B3u | 3 | 0.9871043 | 26.86048 | 216644.360 | 97.25 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.2291872 | 6.23650 | 50300.769 | 96.28 |
| ^1B2u | 2 | 0.9243687 | 25.15335 | 202875.486 | 94.90 |
| ^1B2u | 3 | 1.0116353 | 27.52800 | 222028.280 | 93.65 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.1778620 | 4.83987 | 39036.198 | 98.92 |
| ^3B2u | 2 | 0.9012152 | 24.52331 | 197793.863 | 98.46 |
| ^3B2u | 3 | 0.9871043 | 26.86048 | 216644.360 | 97.25 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.1037680 | 30.03505 | 242249.070 | 97.25 |
| ^1B1g | 2 | 1.1085950 | 30.16640 | 243308.477 | 96.79 |
| ^1B1g | 3 | 1.1356093 | 30.90150 | 249237.426 | 92.54 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.0687856 | 29.08314 | 234571.331 | 99.20 |
| ^3B1g | 2 | 1.1045647 | 30.05673 | 242423.932 | 98.97 |
| ^3B1g | 3 | 1.1329002 | 30.82778 | 248642.849 | 96.65 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.6257549 | 17.02766 | 137337.334 | 96.93 |
| ^1B1u | 2 | 0.9677174 | 26.33293 | 212389.411 | 95.69 |
| ^1B1u | 3 | 1.0405298 | 28.31426 | 228369.895 | 94.34 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.3594024 | 9.77984 | 78879.705 | 99.50 |
| ^3B1u | 2 | 0.9068249 | 24.67596 | 199025.050 | 98.79 |
| ^3B1u | 3 | 0.9436041 | 25.67677 | 207097.155 | 98.51 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.3954796 | 10.76155 | 86797.736 | 94.92 |
| ^1B2g | 2 | 0.8396507 | 22.84806 | 184282.030 | 95.32 |
| ^1B2g | 3 | 1.0566247 | 28.75222 | 231902.307 | 96.17 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.3552027 | 9.66556 | 77957.982 | 98.71 |
| ^3B2g | 2 | 0.8194840 | 22.29929 | 179855.948 | 98.35 |
| ^3B2g | 3 | 1.0436791 | 28.39995 | 229061.084 | 98.66 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.3954796 | 10.76155 | 86797.736 | 94.92 |
| ^1B3g | 2 | 0.8396507 | 22.84806 | 184282.030 | 95.32 |
| ^1B3g | 3 | 1.0566247 | 28.75222 | 231902.307 | 96.17 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.3552027 | 9.66556 | 77957.982 | 98.71 |
| ^3B3g | 2 | 0.8194840 | 22.29929 | 179855.948 | 98.35 |
| ^3B3g | 3 | 1.0436791 | 28.39995 | 229061.084 | 98.66 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.9668186 | 26.30847 | 212192.148 | 95.87 |
| ^1Au | 2 | 0.9677182 | 26.33295 | 212389.604 | 95.69 |
| ^1Au | 3 | 1.2745296 | 34.68171 | 279726.903 | 93.83 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.9436049 | 25.67680 | 207097.339 | 98.51 |
| ^3Au | 2 | 0.9673623 | 26.32327 | 212311.487 | 98.32 |
| ^3Au | 3 | 1.2604226 | 34.29784 | 276630.779 | 97.36 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.2883847327
2 ^1Ag -198.2049348140
3 ^1Ag -198.2042774211
1 ^3Ag -198.3772361332
2 ^3Ag -198.2985519459
3 ^3Ag -198.2440859952
1 ^1B3u -199.0836854820
2 ^1B3u -198.3885039180
3 ^1B3u -198.3012373638
1 ^3B3u -199.1350106477
2 ^3B3u -198.4116574940
3 ^3B3u -198.3257683070
1 ^1B2u -199.0836854820
2 ^1B2u -198.3885039180
3 ^1B2u -198.3012373638
1 ^3B2u -199.1350106477
2 ^3B2u -198.4116574940
3 ^3B2u -198.3257683070
1 ^1B1g -198.2091046667
2 ^1B1g -198.2042776530
3 ^1B1g -198.1772633731
1 ^3B1g -198.2440870165
2 ^3B1g -198.2083079334
3 ^3B1g -198.1799724644
1 ^1B1u -198.6871177114
2 ^1B1u -198.3451552836
3 ^1B1u -198.2723428420
1 ^3B1u -198.9534702694
2 ^3B1u -198.4060477952
3 ^3B1u -198.3692685785
1 ^1B2g -198.9173930641
2 ^1B2g -198.4732219367
3 ^1B2g -198.2562479864
1 ^3B2g -198.9576699482
2 ^3B2g -198.4933886509
3 ^3B2g -198.2691935514
1 ^1B3g -198.9173930641
2 ^1B3g -198.4732219367
3 ^1B3g -198.2562479864
1 ^3B3g -198.9576699482
2 ^3B3g -198.4933886509
3 ^3B3g -198.2691935514
1 ^1Au -198.3460540801
2 ^1Au -198.3451544044
3 ^1Au -198.0383430903
1 ^3Au -198.3692677391
2 ^3Au -198.3455103326
3 ^3Au -198.0524500714
Total SCF energy: -198.7590257569
Total RSTAR energy: -199.3128726532
Total CCSD energy: -199.3105632021
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.6281225 | 17.09208 | 137856.957 | 0.30 |
| ^1Ag | 2 | 0.6365800 | 17.32222 | 139713.161 | 1.11 |
| ^1Ag | 3 | 0.9710203 | 26.42281 | 213114.324 | 79.26 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.9243485 | 25.15280 | 202871.038 | 98.34 |
| ^3Ag | 2 | 1.0083007 | 27.43726 | 221296.428 | 99.12 |
| ^3Ag | 3 | 1.0646220 | 28.96984 | 233657.509 | 99.09 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.2261234 | 6.15313 | 49628.341 | 94.88 |
| ^1B3u | 2 | 0.9325667 | 25.37643 | 204674.727 | 94.71 |
| ^1B3u | 3 | 1.0262991 | 27.92702 | 225246.624 | 92.30 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.1746415 | 4.75224 | 38329.383 | 98.74 |
| ^3B3u | 2 | 0.9043874 | 24.60963 | 198490.085 | 98.53 |
| ^3B3u | 3 | 1.0024507 | 27.27807 | 220012.500 | 96.74 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.2261234 | 6.15313 | 49628.341 | 94.88 |
| ^1B2u | 2 | 0.9325667 | 25.37643 | 204674.727 | 94.71 |
| ^1B2u | 3 | 1.0262991 | 27.92702 | 225246.624 | 92.30 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.1746415 | 4.75224 | 38329.383 | 98.74 |
| ^3B2u | 2 | 0.9043874 | 24.60963 | 198490.085 | 98.53 |
| ^3B2u | 3 | 1.0024507 | 27.27807 | 220012.500 | 96.74 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.6281225 | 17.09208 | 137856.953 | 0.16 |
| ^1B1g | 2 | 1.1013472 | 29.96918 | 241717.770 | 96.93 |
| ^1B1g | 3 | 1.1040685 | 30.04323 | 242315.031 | 94.24 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.6115946 | 16.64234 | 134229.498 | 0.60 |
| ^3B1g | 2 | 1.0646233 | 28.96987 | 233657.794 | 99.09 |
| ^3B1g | 3 | 1.0917005 | 29.70668 | 239600.564 | 92.56 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.6225732 | 16.94108 | 136639.030 | 95.61 |
| ^1B1u | 2 | 0.9747577 | 26.52451 | 213934.589 | 95.30 |
| ^1B1u | 3 | 1.0525205 | 28.64054 | 231001.542 | 88.26 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.3469961 | 9.44224 | 76156.831 | 99.42 |
| ^3B1u | 2 | 0.6901126 | 18.77892 | 151462.218 | 1.25 |
| ^3B1u | 3 | 0.6926579 | 18.84818 | 152020.842 | 1.74 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.3805701 | 10.35584 | 83525.472 | 90.26 |
| ^1B2g | 2 | 0.8495948 | 23.11865 | 186464.497 | 95.33 |
| ^1B2g | 3 | 0.9554856 | 26.00009 | 209704.856 | 11.36 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.3485523 | 9.48459 | 76498.394 | 98.14 |
| ^3B2g | 2 | 0.8268239 | 22.49902 | 181466.879 | 98.31 |
| ^3B2g | 3 | 0.8868809 | 24.13326 | 194647.862 | 21.60 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.3805701 | 10.35584 | 83525.472 | 90.26 |
| ^1B3g | 2 | 0.8495948 | 23.11865 | 186464.497 | 95.33 |
| ^1B3g | 3 | 0.9554856 | 26.00009 | 209704.856 | 11.36 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.3485523 | 9.48459 | 76498.394 | 98.14 |
| ^3B3g | 2 | 0.8268239 | 22.49902 | 181466.879 | 98.31 |
| ^3B3g | 3 | 0.8868809 | 24.13326 | 194647.862 | 21.60 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.6868229 | 18.68940 | 150740.195 | 0.29 |
| ^1Au | 2 | 0.9747591 | 26.52454 | 213934.884 | 95.30 |
| ^1Au | 3 | 0.9753585 | 26.54086 | 214066.448 | 95.92 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.6901127 | 18.77892 | 151462.230 | 1.25 |
| ^3Au | 2 | 0.9501863 | 25.85589 | 208541.793 | 98.69 |
| ^3Au | 3 | 0.9720839 | 26.45175 | 213347.749 | 97.90 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.6824406826
2 ^1Ag -198.6739831971
3 ^1Ag -198.3395428838
1 ^3Ag -198.3862147321
2 ^3Ag -198.3022624780
3 ^3Ag -198.2459412491
1 ^1B3u -199.0844398387
2 ^1B3u -198.3779965197
3 ^1B3u -198.2842640571
1 ^3B3u -199.1359216835
2 ^3B3u -198.4061758216
3 ^3B3u -198.3081124828
1 ^1B2u -199.0844398387
2 ^1B2u -198.3779965197
3 ^1B2u -198.2842640571
1 ^3B2u -199.1359216835
2 ^3B2u -198.4061758216
3 ^3B2u -198.3081124828
1 ^1B1g -198.6824407012
2 ^1B1g -198.2092159950
3 ^1B1g -198.2064946755
1 ^3B1g -198.6989686016
2 ^3B1g -198.2459399503
3 ^3B1g -198.2188626975
1 ^1B1u -198.6879899678
2 ^1B1u -198.3358054816
3 ^1B1u -198.2580427244
1 ^3B1u -198.9635671443
2 ^3B1u -198.6204505544
3 ^3B1u -198.6179052749
1 ^1B2g -198.9299931482
2 ^1B2g -198.4609684321
3 ^1B2g -198.3550775647
1 ^3B2g -198.9620108714
2 ^3B2g -198.4837392563
3 ^3B2g -198.4236822766
1 ^1B3g -198.9299931482
2 ^1B3g -198.4609684321
3 ^1B3g -198.3550775647
1 ^3B3g -198.9620108714
2 ^3B3g -198.4837392563
3 ^3B3g -198.4236822766
1 ^1Au -198.6237403314
2 ^1Au -198.3358041391
3 ^1Au -198.3352046912
1 ^3Au -198.6204504974
2 ^3Au -198.3603768710
3 ^3Au -198.3384793228
Total SCF energy: -198.7590257569
Total RSTAR energy: -199.3105632021
Total CC3 energy: -199.3274044663
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.4754221 | 12.93689 | 104343.089 | 0.17 |
| ^1Ag | 2 | 0.4902369 | 13.34003 | 107594.569 | 0.62 |
| ^1Ag | 3 | 0.8987066 | 24.45505 | 197243.303 | 51.82 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.9209613 | 25.06063 | 202127.634 | 97.84 |
| ^3Ag | 2 | 1.0079033 | 27.42645 | 221209.212 | 98.86 |
| ^3Ag | 3 | 1.0640336 | 28.95383 | 233528.375 | 98.80 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.2241792 | 6.10023 | 49201.642 | 93.50 |
| ^1B3u | 2 | 0.9287445 | 25.27242 | 203835.847 | 89.20 |
| ^1B3u | 3 | 0.9467839 | 25.76330 | 207795.056 | 5.89 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.1743869 | 4.74531 | 38273.509 | 98.46 |
| ^3B3u | 2 | 0.8978209 | 24.43095 | 197048.910 | 37.92 |
| ^3B3u | 3 | 0.9022757 | 24.55217 | 198026.630 | 90.04 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.2241792 | 6.10023 | 49201.642 | 93.50 |
| ^1B2u | 2 | 0.9287445 | 25.27242 | 203835.847 | 89.20 |
| ^1B2u | 3 | 0.9467839 | 25.76330 | 207795.056 | 5.89 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.1743869 | 4.74531 | 38273.509 | 98.46 |
| ^3B2u | 2 | 0.8978209 | 24.43095 | 197048.910 | 37.92 |
| ^3B2u | 3 | 0.9022757 | 24.55217 | 198026.630 | 90.04 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.4754212 | 12.93687 | 104342.895 | 0.09 |
| ^1B1g | 2 | 0.9513643 | 25.88794 | 208800.332 | 1.01 |
| ^1B1g | 3 | 1.1010965 | 29.96236 | 241662.753 | 96.01 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.4528895 | 12.32375 | 99397.757 | 0.32 |
| ^3B1g | 2 | 0.8842549 | 24.06180 | 194071.516 | 2.10 |
| ^3B1g | 3 | 1.0640354 | 28.95388 | 233528.775 | 98.80 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.6134673 | 16.69329 | 134640.510 | 94.72 |
| ^1B1u | 2 | 0.8709641 | 23.70014 | 191154.532 | 1.61 |
| ^1B1u | 3 | 0.9191878 | 25.01237 | 201738.391 | 7.11 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.3497786 | 9.51796 | 76767.518 | 99.36 |
| ^3B1u | 2 | 0.5506495 | 14.98393 | 120853.589 | 0.55 |
| ^3B1u | 3 | 0.5536849 | 15.06653 | 121519.798 | 0.92 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.3704850 | 10.08141 | 81312.064 | 85.08 |
| ^1B2g | 2 | 0.8116845 | 22.08706 | 178144.165 | 10.97 |
| ^1B2g | 3 | 0.8487381 | 23.09534 | 186276.473 | 93.68 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.3437542 | 9.35403 | 75445.319 | 97.20 |
| ^3B2g | 2 | 0.7364510 | 20.03985 | 161632.313 | 21.02 |
| ^3B2g | 3 | 0.8270801 | 22.50599 | 181523.092 | 97.95 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.3704850 | 10.08141 | 81312.064 | 85.08 |
| ^1B3g | 2 | 0.8116845 | 22.08706 | 178144.165 | 10.97 |
| ^1B3g | 3 | 0.8487381 | 23.09534 | 186276.473 | 93.68 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.3437542 | 9.35403 | 75445.319 | 97.20 |
| ^3B3g | 2 | 0.7364510 | 20.03985 | 161632.313 | 21.02 |
| ^3B3g | 3 | 0.8270801 | 22.50599 | 181523.092 | 97.95 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.5470347 | 14.88557 | 120060.237 | 0.13 |
| ^1Au | 2 | 0.8709646 | 23.70015 | 191154.637 | 1.61 |
| ^1Au | 3 | 0.9744525 | 26.51620 | 213867.609 | 94.75 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.5506489 | 14.98392 | 120853.473 | 0.55 |
| ^3Au | 2 | 0.7866626 | 21.40618 | 172652.482 | 2.12 |
| ^3Au | 3 | 0.9496743 | 25.84195 | 208429.415 | 98.29 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.8519823689
2 ^1Ag -198.8371675337
3 ^1Ag -198.4286978430
1 ^3Ag -198.4064431917
2 ^3Ag -198.3195011267
3 ^3Ag -198.2633708885
1 ^1B3u -199.1032252866
2 ^1B3u -198.3986600025
3 ^1B3u -198.3806205204
1 ^3B3u -199.1530175280
2 ^3B3u -198.4295835651
3 ^3B3u -198.4251287441
1 ^1B2u -199.1032252866
2 ^1B2u -198.3986600025
3 ^1B2u -198.3806205204
1 ^3B2u -199.1530175280
2 ^3B2u -198.4295835651
3 ^3B2u -198.4251287441
1 ^1B1g -198.8519832494
2 ^1B1g -198.3760401460
3 ^1B1g -198.2263079346
1 ^3B1g -198.8745149571
2 ^3B1g -198.4431495703
3 ^3B1g -198.2633690660
1 ^1B1u -198.7139371605
2 ^1B1u -198.4564403241
3 ^1B1u -198.4082167130
1 ^3B1u -198.9776259126
2 ^3B1u -198.7767549934
3 ^3B1u -198.7737195211
1 ^1B2g -198.9569194411
2 ^1B2g -198.5157199197
3 ^1B2g -198.4786663986
1 ^3B2g -198.9836502979
2 ^3B2g -198.5909534548
3 ^3B2g -198.5003243944
1 ^1B3g -198.9569194411
2 ^1B3g -198.5157199197
3 ^1B3g -198.4786663986
1 ^3B3g -198.9836502979
2 ^3B3g -198.5909534548
3 ^3B3g -198.5003243944
1 ^1Au -198.7803697724
2 ^1Au -198.4564398492
3 ^1Au -198.3529519297
1 ^3Au -198.7767555228
2 ^3Au -198.5407418705
3 ^3Au -198.3777301670
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 29239.189 5912.648
Date and time (Linux) : Wed Oct 9 11:48:00 2019
Host name : nazare089.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 8 hours 7 minutes 20 seconds
Total wall time used in DALTON: 1 hour 38 minutes 33 seconds
Date and time (Linux) : Wed Oct 9 11:48:00 2019
Host name : nazare089.cluster
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