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BSE-PES/Data/diatomics/F2/TZ/f2_f2-31.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 10:20:00 2019
Host name : nazare087.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 3.100
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: N2/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 2
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: D(oo,h)
Symmetry Independent Centres
----------------------------
9 : 0.00000000 0.00000000 1.55000000 Isotope 1
The following elements were found: X Y Z
SYMGRP: Point group information
-------------------------------
@ Full point group is: D(oo,h)
@ Represented as: D2h
@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
Reflection in the xy-plane
* Group multiplication table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
E | E C2z C2y C2x i Oxy Oxz Oyz
C2z | C2z E C2x C2y Oxy i Oyz Oxz
C2y | C2y C2x E C2z Oxz Oyz i Oxy
C2x | C2x C2y C2z E Oyz Oxz Oxy i
i | i Oxy Oxz Oyz E C2z C2y C2x
Oxy | Oxy i Oyz Oxz C2z E C2x C2y
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
Oyz | Oyz Oxz Oxy i C2x C2y C2z E
* Character table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
Ag | 1 1 1 1 1 1 1 1
B3u | 1 -1 -1 1 -1 1 1 -1
B2u | 1 -1 1 -1 -1 1 -1 1
B1g | 1 1 -1 -1 1 1 -1 -1
B1u | 1 1 -1 -1 -1 -1 1 1
B2g | 1 -1 1 -1 1 -1 1 -1
B3g | 1 -1 -1 1 1 -1 -1 1
Au | 1 1 1 1 -1 -1 -1 -1
* Direct product table
| Ag B3u B2u B1g B1u B2g B3g Au
-----+----------------------------------------
Ag | Ag B3u B2u B1g B1u B2g B3g Au
B3u | B3u Ag B1g B2u B2g B1u Au B3g
B2u | B2u B1g Ag B3u B3g Au B1u B2g
B1g | B1g B2u B3u Ag Au B3g B2g B1u
B1u | B1u B2g B3g Au Ag B3u B2u B1g
B2g | B2g B1u Au B3g B3u Ag B1g B2u
B3g | B3g Au B1u B2g B2u B1g Ag B3u
Au | Au B3g B2g B1u B1g B2u B3u Ag
Isotopic Masses
---------------
F _1 18.998403
F _2 18.998403
Total mass: 37.996806 amu
Natural abundance: 100.000 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 1
Total number of atoms: 2
Basis set used is "cc-pVTZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
F 2 9.0000 47 35 [10s5p2d1f|4s3p2d1f]
----------------------------------------------------------------------
total: 2 18.0000 94 70
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.5500000000
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.5500000000
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
Symmetry Ag ( 1)
1 F z [ 3 - 6 ]/2
Symmetry B3u ( 2)
2 F x [ 1 + 4 ]/2
Symmetry B2u ( 3)
3 F y [ 2 + 5 ]/2
Symmetry B1u ( 5)
4 F z [ 3 + 6 ]/2
Symmetry B2g ( 6)
5 F x [ 1 - 4 ]/2
Symmetry B3g ( 7)
6 F y [ 2 - 5 ]/2
Interatomic separations (in Angstrom):
--------------------------------------
F _1 F _2
------ ------
F _1: 0.000000
F _2: 1.640449 0.000000
Max interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr)
between atoms 2 and 1, "F _2" and "F _1".
Min YX interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 25.563055 0.000000 1.000000 0.000000
IC 25.563055 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 19769.90 MHz ( 0.659453 cm-1)
@ Nuclear repulsion energy : 26.129032258065 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: 0.10 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
*** Output from Huckel module :
Using EWMO model: F
Using EHT model: T
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
Huckel EHT eigenvalues for symmetry : 1
-26.384300 -1.695799 -0.797753
Huckel EHT eigenvalues for symmetry : 2
-0.776232
Huckel EHT eigenvalues for symmetry : 3
-0.776232
Huckel EHT eigenvalues for symmetry : 5
-26.383158 -1.498502 -0.610888
Huckel EHT eigenvalues for symmetry : 6
-0.683768
Huckel EHT eigenvalues for symmetry : 7
-0.683768
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 10:20:00 2019
Host name : nazare087.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 -198.631067943 1.44D+00 -1.99D+02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002479
@ MULPOP F _1 0.00; F _2 0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -198.699227957 2.88D-01 -6.82D-02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002186
@ MULPOP F _1 0.00; F _2 0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -198.702217249 5.68D-02 -2.99D-03 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002736
@ MULPOP F _1 0.00; F _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -198.702490831 1.73D-02 -2.74D-04 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002388
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 5 -198.702508108 4.25D-03 -1.73D-05 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002506
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 6 -198.702508917 5.73D-04 -8.09D-07 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002464
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -198.702508934 5.45D-05 -1.75D-08 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002468
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 8 -198.702508935 3.79D-06 -1.60D-10 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002467
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -198.702508935 5.29D-07 -1.05D-12 3 1 1 0 2 1 1 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -198.702508934537 5.29D-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 -26.44439977 -1.68452951 -0.67360886 0.67732553 0.99254626
2.00089485 2.15484976 3.19354594 3.78737874 7.13845586
7.26724008 8.72530567 8.81779614 9.11292791 13.18317346
22.10673114
2 B3u -0.77648024 0.79556050 1.94700831 3.79374745 7.14068579
7.33028393 8.59947705 8.83718669
3 B2u -0.77648024 0.79556050 1.94700831 3.79374745 7.14068579
7.33028393 8.59947705 8.83718669
4 B1g 2.15484976 7.26724008 8.72530567
5 B1u -26.44424660 -1.54465336 -0.04332584 0.76343078 1.18127258
2.26189688 3.13118011 3.39264092 4.54467372 7.31901828
7.49576655 8.80064311 9.00694799 10.33107274 14.14634163
22.15065870
6 B2g -0.69918093 0.93636777 2.57495363 3.95852229 7.33376302
7.39679555 8.98364727 9.07880993
7 B3g -0.69918093 0.93636777 2.57495363 3.95852229 7.33376302
7.39679555 8.98364727 9.07880993
8 Au 2.26189688 7.31901828 8.80064311
E(LUMO) : -0.04332584 au (symmetry 5)
- E(HOMO) : -0.67360886 au (symmetry 1)
------------------------------------------
gap : 0.63028303 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.168 0.034
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -198.702508934537
@ Nuclear repulsion: 26.129032258065
@ Electronic energy: -224.831541192602
@ Final gradient norm: 0.000000528641
Date and time (Linux) : Wed Oct 9 10:20:00 2019
Host name : nazare087.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 0.7037 -0.0037 0.0063 0.0350 -0.0090 0.0976 0.0000
2 F :s -0.0122 0.6734 0.1343 -0.2235 0.0289 0.5459 0.0000
3 F :s 0.0039 0.0045 -0.0030 -0.5045 0.1043 -0.1099 -0.0000
4 F :s 0.0014 -0.0163 0.0325 2.0801 -0.2207 -0.0192 0.0000
5 F :pz -0.0013 -0.0379 0.6101 -0.0285 -0.1394 -0.4942 -0.0000
6 F :pz 0.0004 -0.0173 0.0354 -0.1268 -1.1055 0.3170 -0.0000
7 F :pz 0.0004 0.0039 0.0217 0.2173 0.9536 0.2451 0.0000
8 F :dxx 0.0010 0.0007 0.0001 -0.0505 0.0104 -0.0157 0.0044
9 F :dyy 0.0010 0.0007 0.0001 -0.0505 0.0104 -0.0157 -0.0044
10 F :dzz 0.0008 0.0009 -0.0023 -0.0503 0.0082 -0.0188 -0.0000
11 F :dxx 0.0017 0.0008 0.0019 -0.3554 0.0465 0.0717 -0.3528
12 F :dyy 0.0017 0.0008 0.0019 -0.3554 0.0465 0.0717 0.3528
13 F :dzz 0.0015 0.0069 -0.0193 -0.3799 0.1582 -0.4342 0.0000
14 F :fxxz 0.0001 0.0017 -0.0037 0.0097 0.0778 -0.0257 0.0030
15 F :fyyz 0.0001 0.0017 -0.0037 0.0097 0.0778 -0.0257 -0.0030
16 F :fzzz 0.0001 0.0005 -0.0001 0.0111 0.0710 -0.0196 0.0000
Orbital 8 9 10 11 12 13
1 F :s -0.6362 -0.1081 -0.0207 -0.0000 -0.0000 -0.0676
2 F :s -2.9056 -0.4607 -0.0066 -0.0000 -0.0000 -0.2623
3 F :s 0.9541 0.1164 -0.0075 0.0000 0.0000 0.0960
4 F :s -0.7203 -0.0691 0.1700 0.0000 0.0000 -0.0565
5 F :pz 0.1543 -2.4110 -0.3361 -0.0000 0.0000 0.2205
6 F :pz -0.3222 4.0233 0.3163 -0.0000 0.0000 -0.0008
7 F :pz 0.0471 0.1010 0.0157 0.0000 -0.0000 -0.0362
8 F :dxx 0.1372 0.0165 0.0057 -0.0067 -0.4087 -0.2131
9 F :dyy 0.1372 0.0165 0.0057 0.0067 0.4087 -0.2131
10 F :dzz 0.1294 0.0294 -0.0072 -0.0000 0.0000 0.4838
11 F :dxx 0.8315 0.0246 -0.0491 -0.0021 0.1998 0.1779
12 F :dyy 0.8315 0.0246 -0.0491 0.0021 -0.1998 0.1779
13 F :dzz 0.6513 0.1929 -0.0644 0.0000 0.0000 -0.1510
14 F :fxxz 0.0258 -0.2990 0.2786 -0.3532 0.0072 -0.0270
15 F :fyyz 0.0258 -0.2990 0.2786 0.3532 -0.0072 -0.0270
16 F :fzzz 0.0139 -0.2727 -0.1689 0.0000 -0.0000 -0.0566
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.6945 -0.2610 0.1096 -2.4499 0.0999 -0.0000 0.0409
2 F :px -0.0050 -0.8372 -0.2443 4.0727 0.0392 -0.0000 0.5067
3 F :px -0.0095 0.9089 0.0906 0.2187 -0.0445 0.0000 -0.1019
4 F :dxz -0.0013 -0.0022 -0.0150 0.0091 0.0677 -0.0000 0.7935
5 F :dxz -0.0076 -0.0046 0.6785 0.0202 0.0102 0.0000 -0.3591
6 F :fxxx -0.0003 0.0601 0.0211 -0.2981 -0.1329 -0.1443 -0.0761
7 F :fxyy -0.0003 0.0601 0.0211 -0.2981 -0.1329 0.4330 -0.0761
8 F :fxzz 0.0025 0.0577 0.0075 -0.2826 0.4185 0.0000 -0.1410
Orbital 8
1 F :px 0.0427
2 F :px 3.1846
3 F :px -0.4147
4 F :dxz -0.1493
5 F :dxz 0.0744
6 F :fxxx -0.5272
7 F :fxyy -0.5272
8 F :fxzz -0.5614
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.6945 -0.2610 0.1096 -2.4499 0.0999 -0.0000 0.0409
2 F :py -0.0050 -0.8372 -0.2443 4.0727 0.0392 -0.0000 0.5067
3 F :py -0.0095 0.9089 0.0906 0.2187 -0.0445 0.0000 -0.1019
4 F :dyz -0.0013 -0.0022 -0.0150 0.0091 0.0677 -0.0000 0.7935
5 F :dyz -0.0076 -0.0046 0.6785 0.0202 0.0102 0.0000 -0.3591
6 F :fxxy -0.0003 0.0601 0.0211 -0.2981 -0.1329 0.4330 -0.0761
7 F :fyyy -0.0003 0.0601 0.0211 -0.2981 -0.1329 -0.1443 -0.0761
8 F :fyzz 0.0025 0.0577 0.0075 -0.2826 0.4185 0.0000 -0.1410
Orbital 8
1 F :py 0.0427
2 F :py 3.1846
3 F :py -0.4147
4 F :dyz -0.1493
5 F :dyz 0.0744
6 F :fxxy -0.5272
7 F :fyyy -0.5272
8 F :fyzz -0.5614
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3
1 F :dxy -0.0088 0.0134 0.8174
2 F :dxy 0.7057 0.0042 -0.3995
3 F :fxyz -0.0060 0.7063 -0.0144
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7037 -0.0012 0.0013 0.0351 -0.0627 -0.0000 -0.0948
2 F :s -0.0123 0.7185 -0.1458 -0.1048 -0.4138 0.0000 -0.3660
3 F :s 0.0040 0.0043 -0.0092 -0.3252 -0.5873 0.0000 -0.2707
4 F :s 0.0006 0.0027 -0.0763 1.1720 3.6855 -0.0000 2.2357
5 F :pz -0.0011 0.0584 0.7246 -0.2125 0.0459 -0.0000 -0.7410
6 F :pz 0.0002 -0.0018 -0.0461 -0.6497 0.6743 0.0000 1.3721
7 F :pz 0.0007 -0.0090 0.1909 0.8903 -1.7213 0.0000 -1.0566
8 F :dxx 0.0010 0.0011 -0.0019 -0.0355 -0.0427 -0.0017 -0.0184
9 F :dyy 0.0010 0.0011 -0.0019 -0.0355 -0.0427 0.0017 -0.0184
10 F :dzz 0.0008 -0.0001 -0.0002 -0.0306 -0.0567 0.0000 -0.0030
11 F :dxx 0.0018 0.0021 -0.0066 -0.2186 -0.4449 0.3573 -0.4723
12 F :dyy 0.0018 0.0021 -0.0066 -0.2186 -0.4449 -0.3573 -0.4723
13 F :dzz 0.0016 -0.0010 0.0009 -0.2491 -0.4430 -0.0000 0.2974
14 F :fxxz 0.0001 -0.0002 0.0039 0.0440 -0.0407 0.0011 -0.1053
15 F :fyyz 0.0001 -0.0002 0.0039 0.0440 -0.0407 -0.0011 -0.1053
16 F :fzzz 0.0001 0.0002 0.0046 0.0450 -0.0463 -0.0000 -0.0912
Orbital 8 9 10 11 12
1 F :s -0.6057 0.1386 -0.0000 0.1500 0.0000
2 F :s -2.7946 0.7443 0.0000 0.4175 0.0000
3 F :s 1.0507 -0.2618 0.0000 -0.1655 -0.0000
4 F :s -1.6579 0.6690 0.0000 -0.1621 0.0000
5 F :pz -0.6566 -2.3889 -0.0000 0.3089 -0.0000
6 F :pz 0.9997 3.8593 0.0000 0.5366 0.0000
7 F :pz 0.4718 0.0980 0.0000 -0.1904 0.0000
8 F :dxx 0.1412 -0.0196 0.0127 -0.0904 0.4104
9 F :dyy 0.1412 -0.0196 -0.0127 -0.0904 -0.4104
10 F :dzz 0.1338 -0.0466 -0.0000 0.0839 -0.0000
11 F :dxx 0.8955 -0.2043 -0.0029 0.0009 -0.2092
12 F :dyy 0.8955 -0.2043 0.0029 0.0009 0.2092
13 F :dzz 0.7861 -0.4295 0.0000 -0.0316 -0.0000
14 F :fxxz -0.0786 -0.2222 -0.3537 0.1073 0.0124
15 F :fyyz -0.0786 -0.2222 0.3537 0.1073 -0.0124
16 F :fzzz -0.0732 -0.2899 0.0000 -0.3000 0.0000
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.7373 -0.1876 0.0110 -2.5022 -0.0000 -0.0503 -0.0864
2 F :px -0.0080 -0.9237 0.1404 4.1520 0.0000 -0.2206 3.0315
3 F :px -0.0004 1.1855 -0.2431 0.0581 -0.0000 0.0796 -0.4890
4 F :dxz -0.0004 0.0041 0.0083 0.0011 0.0000 -0.1187 -0.4468
5 F :dxz 0.0012 0.0242 0.7592 0.0328 -0.0000 0.0124 0.2658
6 F :fxxx 0.0003 0.0640 -0.0123 -0.2917 -0.1443 -0.0684 -0.4819
7 F :fxyy 0.0003 0.0640 -0.0123 -0.2917 0.4330 -0.0684 -0.4819
8 F :fxzz 0.0016 0.0646 0.0027 -0.3016 -0.0000 0.4837 -0.4871
Orbital 8
1 F :px 0.0263
2 F :px -1.8083
3 F :px 0.1951
4 F :dxz -0.6965
5 F :dxz 0.4166
6 F :fxxx 0.3196
7 F :fxyy 0.3196
8 F :fxzz 0.2090
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.7373 -0.1876 0.0110 -2.5022 0.0000 -0.0503 -0.0864
2 F :py -0.0080 -0.9237 0.1404 4.1520 0.0000 -0.2206 3.0315
3 F :py -0.0004 1.1855 -0.2431 0.0581 -0.0000 0.0796 -0.4890
4 F :dyz -0.0004 0.0041 0.0083 0.0011 0.0000 -0.1187 -0.4468
5 F :dyz 0.0012 0.0242 0.7592 0.0328 -0.0000 0.0124 0.2658
6 F :fxxy 0.0003 0.0640 -0.0123 -0.2917 0.4330 -0.0684 -0.4819
7 F :fyyy 0.0003 0.0640 -0.0123 -0.2917 -0.1443 -0.0684 -0.4819
8 F :fyzz 0.0016 0.0646 0.0027 -0.3016 -0.0000 0.4837 -0.4871
Orbital 8
1 F :py 0.0263
2 F :py -1.8083
3 F :py 0.1951
4 F :dyz -0.6965
5 F :dyz 0.4166
6 F :fxxy 0.3196
7 F :fyyy 0.3196
8 F :fyzz 0.2090
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3
1 F :dxy -0.0033 -0.0254 -0.8208
2 F :dxy 0.7147 0.0058 0.4183
3 F :fxyz 0.0022 0.7073 -0.0247
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 10:20:00 2019
Host name : nazare087.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 : -199.2868461830773299
Iter. 1: Coupled cluster CC2 energy : -199.2868344252831889
Iter. 2: Coupled cluster CC2 energy : -199.2970947492818539
Iter. 3: Coupled cluster CC2 energy : -199.2997630994782696
Iter. 4: Coupled cluster CC2 energy : -199.2997156692078704
Iter. 5: Coupled cluster CC2 energy : -199.2997039018800081
Iter. 6: Coupled cluster CC2 energy : -199.2997150680509435
Iter. 7: Coupled cluster CC2 energy : -199.2997160178612717
Iter. 8: Coupled cluster CC2 energy : -199.2997157328734943
Iter. 9: Coupled cluster CC2 energy : -199.2997157292556381
CC2 energy converged to within 0.10D-07 is -199.299715729256
Final 2-norm of the CC vector function: 1.44733382D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.7025089345
Total MP2 energy: -199.2868461831
Total CC2 energy: -199.2997157293
+--------------------------------------------+
! 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.***
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9072734096 24.6881653333
2 1.0434073519 28.3925583393
3 1.0541599250 28.6851507378
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.392442319611689
@@ 1 2 -198.256308377384187
@@ 1 3 -198.245555804259055
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.6882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.1434 %
Double Excitation Contribution : 15.8566 %
||T1||/||T2|| : 2.3036
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 | | -0.898522 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 29 15 | 10619 | -0.216065 |
| 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | -0.268075 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.183459
Printed all double excitations greater than 0.079641
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.3926 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0268 %
Double Excitation Contribution : 5.9732 %
||T1||/||T2|| : 3.9676
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 | | 0.925118 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | -0.141901 |
| 5 5 1 1 | 2 1 3 3 | 30 29 | 10662 | -0.090826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9403
Printed all single excitations greater than 0.193935
Printed all double excitations greater than 0.048880
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.6852 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.1638 %
Double Excitation Contribution : 11.8362 %
||T1||/||T2|| : 2.7292
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 | | 0.259802 |
| 1 1 | 2 3 | 28 | | -0.189007 |
| 2 2 | 1 1 | 40 | | 0.530464 |
| 3 3 | 1 1 | 47 | | 0.530464 |
| 6 6 | 1 1 | 82 | | -0.319302 |
| 7 7 | 1 1 | 89 | | -0.319302 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | -0.101007 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | 11130 | -0.101812 |
| 7 5 3 1 | 1 1 1 3 | 50 29 | 11452 | -0.101812 |
| 2 5 6 1 | 1 1 1 3 | 83 29 | 13630 | 0.167195 |
| 3 5 7 1 | 1 1 1 3 | 90 29 | 14232 | 0.167195 |
| 3 2 7 6 | 1 1 1 1 | 90 83 | 14286 | -0.073331 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.187791
Printed all double excitations greater than 0.068808
--------------------------
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. 68
Start vector guessed from diagonal
... selected element no. 47
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8387349005 22.8231376272
2 0.9731584664 26.4809889259
3 1.0118689056 27.5343535612
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.460980828777764
@@ 1 2 -198.326557262873536
@@ 1 3 -198.287846823624591
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.8231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4119 %
Double Excitation Contribution (+/-): 0.2691 % / 1.3190 %
||T1||/||T2|| : 7.8720
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 | | 0.971258 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.065864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.198406
Printed all double excitations greater than 0.025204
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.4810 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2353 %
Double Excitation Contribution (+/-): 0.7792 % / 0.9855 %
||T1||/||T2|| : 7.4610
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 | | 0.640867 |
| 3 3 | 1 1 | 47 | | 0.640870 |
| 6 6 | 1 1 | 82 | | 0.231913 |
| 7 7 | 1 1 | 89 | | 0.231916 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 52 15 | (+) 5901 | -0.050364 |
| 5 3 7 1 | 1 1 1 3 | 55 15 | (+) 8406 | -0.050364 |
| 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | -0.057338 |
| 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | -0.057338 |
| 3 2 7 6 | 1 1 1 1 | 90 83 | (+) 14286 | -0.026986 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.198227
Printed all double excitations greater than 0.026569
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.5344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1656 %
Double Excitation Contribution (+/-): 1.1454 % / 1.6890 %
||T1||/||T2|| : 5.8550
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 | | -0.689591 |
| 3 3 | 1 1 | 47 | | 0.689600 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 52 15 | (+) 5901 | 0.064957 |
| 5 3 7 1 | 1 1 1 3 | 55 15 | (+) 8406 | -0.064957 |
| 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | 0.071574 |
| 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | -0.071576 |
| 3 2 7 6 | 1 1 1 1 | 90 83 | (-) 14286 | 0.035861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.197145
Printed all double excitations greater than 0.033671
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 52
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 22
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0985072694 2.6805191557
2 0.9186283861 24.9971499617
3 0.9460025288 25.7420382743
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.201208459833794
@@ 2 2 -198.381087343105975
@@ 2 3 -198.353713200473777
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4845 %
Double Excitation Contribution : 6.5155 %
||T1||/||T2|| : 3.7879
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 | | 0.962117 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.200581 |
| 1 5 6 1 | 7 3 1 3 | 59 31 | 11483 | -0.051588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.193375
Printed all double excitations greater than 0.051051
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.9971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.7824 %
Double Excitation Contribution : 12.2176 %
||T1||/||T2|| : 2.6805
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 | | 0.761224 |
| 5 6 | 2 1 | 53 | | -0.540594 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | -0.170065 |
| 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.231532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.187384
Printed all double excitations greater than 0.069908
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.7420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2525 %
Double Excitation Contribution : 4.7475 %
||T1||/||T2|| : 4.4792
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 | | 0.578938 |
| 5 6 | 2 1 | 53 | | 0.782719 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | 0.103586 |
| 6 1 1 5 | 3 7 3 2 | 17 76 | 14501 | -0.062245 |
| 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.049832 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.195195
Printed all double excitations greater than 0.043578
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 52
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 22
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0603002889 1.6408543292
2 0.8988241505 24.4582492953
3 0.9204266746 25.0460838791
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.239415440358130
@@ 2 2 -198.400891578796177
@@ 2 3 -198.379289054675667
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.6409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3482 %
Double Excitation Contribution (+/-): 0.3189 % / 1.3329 %
||T1||/||T2|| : 7.7163
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 | | 0.985154 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.084011 |
| 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.030278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.198341
Printed all double excitations greater than 0.025704
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.4582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4426 %
Double Excitation Contribution (+/-): 0.9945 % / 1.5629 %
||T1||/||T2|| : 6.1727
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 | | 0.941056 |
| 5 6 | 2 1 | 53 | | 0.273548 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 7 5 1 2 | 44 72 | (+) 4872 | -0.083351 |
| 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | -0.090148 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.197426
Printed all double excitations greater than 0.031984
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.0461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6732 %
Double Excitation Contribution (+/-): 1.7236 % / 2.6032 %
||T1||/||T2|| : 4.7023
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 | | -0.213300 |
| 5 6 | 2 1 | 53 | | 0.946644 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 7 5 1 2 | 44 72 | (+) 4872 | 0.064048 |
| 5 5 2 1 | 12 4 1 3 | 33 32 | (+) 11525 | 0.095085 |
| 5 5 2 1 | 12 4 1 3 | 33 32 | (-) 11525 | -0.099748 |
| 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | 0.075222 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.195625
Printed all double excitations greater than 0.041602
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0985072694 2.6805191557
2 0.9186283861 24.9971499617
3 0.9460025288 25.7420382743
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.201208459833794
@@ 3 2 -198.381087343105946
@@ 3 3 -198.353713200473777
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4845 %
Double Excitation Contribution : 6.5155 %
||T1||/||T2|| : 3.7879
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 | | 0.962117 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.200581 |
| 7 5 1 1 | 7 8 2 3 | 14 36 | 11778 | -0.051588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.193375
Printed all double excitations greater than 0.051051
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.9971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.7824 %
Double Excitation Contribution : 12.2176 %
||T1||/||T2|| : 2.6805
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 | | 0.761224 |
| 5 7 | 2 1 | 56 | | -0.540594 |
+-----------------------------------------------------------------------------+
| 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | -0.170065 |
| 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.231532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.187384
Printed all double excitations greater than 0.069908
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.7420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2525 %
Double Excitation Contribution : 4.7475 %
||T1||/||T2|| : 4.4792
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 | | 0.578938 |
| 5 7 | 2 1 | 56 | | 0.782719 |
+-----------------------------------------------------------------------------+
| 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | 0.103586 |
| 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.049832 |
| 5 1 3 5 | 9 11 1 2 | 33 80 | 14789 | -0.062245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.195195
Printed all double excitations greater than 0.043578
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0603002889 1.6408543292
2 0.8988241505 24.4582492953
3 0.9204266746 25.0460838791
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.239415440358130
@@ 3 2 -198.400891578796177
@@ 3 3 -198.379289054675667
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.6409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3482 %
Double Excitation Contribution (+/-): 0.3189 % / 1.3329 %
||T1||/||T2|| : 7.7163
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 | | 0.985154 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.084011 |
| 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.030278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.198341
Printed all double excitations greater than 0.025704
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.4582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4426 %
Double Excitation Contribution (+/-): 0.9945 % / 1.5629 %
||T1||/||T2|| : 6.1727
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 | | 0.941056 |
| 5 7 | 2 1 | 56 | | 0.273548 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 3 9 1 2 | 57 76 | (+) 5157 | -0.083351 |
| 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | -0.090148 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.197426
Printed all double excitations greater than 0.031984
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.0461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6732 %
Double Excitation Contribution (+/-): 1.7236 % / 2.6032 %
||T1||/||T2|| : 4.7023
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 | | -0.213300 |
| 5 7 | 2 1 | 56 | | 0.946644 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 3 9 1 2 | 57 76 | (+) 5157 | 0.064048 |
| 3 5 5 1 | 4 8 2 3 | 49 36 | (+) 11813 | 0.095085 |
| 3 5 5 1 | 4 8 2 3 | 49 36 | (-) 11813 | -0.099748 |
| 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | 0.075222 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.195625
Printed all double excitations greater than 0.041602
*******************************************************************************
--------------------------
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.***
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 10
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0328969922 28.1065569033
2 1.0342787725 28.1441570582
3 1.1199828269 30.4762830103
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.266818737084606
@@ 4 2 -198.265436956775233
@@ 4 3 -198.179732902394903
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.1066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4740 %
Double Excitation Contribution : 8.5260 %
||T1||/||T2|| : 3.2755
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 | | -0.674764 |
| 3 2 | 1 1 | 10 | | 0.674715 |
+-----------------------------------------------------------------------------+
| 6 5 3 1 | 1 9 1 3 | 17 37 | 14898 | 0.066717 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | 14226 | -0.066712 |
| 8 1 1 5 | 2 13 1 2 | 2 82 | 16818 | -0.157075 |
| 6 1 3 5 | 2 10 1 1 | 18 66 | 16146 | 0.157063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.191284
Printed all double excitations greater than 0.058399
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.1442 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8775 %
Double Excitation Contribution : 9.1225 %
||T1||/||T2|| : 3.1562
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 | | 0.670120 |
| 3 2 | 1 1 | 10 | | 0.670141 |
+-----------------------------------------------------------------------------+
| 6 5 3 1 | 1 9 1 3 | 17 37 | 14898 | -0.072159 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | 14226 | -0.072163 |
| 8 1 1 5 | 2 13 1 2 | 2 82 | 16818 | 0.159711 |
| 6 1 3 5 | 2 10 1 1 | 18 66 | 16146 | 0.159716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.190659
Printed all double excitations greater than 0.060407
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.4763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5454 %
Double Excitation Contribution : 6.4546 %
||T1||/||T2|| : 3.8069
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 | | -0.677252 |
| 7 6 | 1 1 | 30 | | 0.676753 |
+-----------------------------------------------------------------------------+
| 6 5 3 1 | 1 9 1 3 | 17 37 | 14898 | -0.127235 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | 14226 | 0.127141 |
| 8 1 1 5 | 2 13 1 2 | 2 82 | 16818 | 0.055860 |
| 6 1 3 5 | 2 10 1 1 | 18 66 | 16146 | -0.055825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.193438
Printed all double excitations greater than 0.050812
*******************************************************************************
--------------------------
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.***
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 10
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0118686081 27.5343454647
2 1.0328032295 28.1040054919
3 1.1017129287 29.9791337916
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.287847121166124
@@ 4 2 -198.266912499730097
@@ 4 3 -198.198002800566371
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.5343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1657 %
Double Excitation Contribution (+/-): 1.1454 % / 1.6890 %
||T1||/||T2|| : 5.8550
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 | | 0.689598 |
| 3 2 | 1 1 | 10 | | 0.689592 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 52 15 | (+) 1004 | -0.064956 |
| 3 5 1 6 | 1 4 3 1 | 15 55 | (+) 3687 | -0.064957 |
| 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | -0.071575 |
| 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | -0.071574 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.197145
Printed all double excitations greater than 0.033671
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.1040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1593 %
Double Excitation Contribution (+/-): 1.5687 % / 2.2720 %
||T1||/||T2|| : 5.0037
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 | | -0.691747 |
| 3 2 | 1 1 | 10 | | 0.691763 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 52 15 | (+) 1004 | -0.073554 |
| 3 5 1 6 | 1 4 3 1 | 15 55 | (+) 3687 | 0.073554 |
| 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | 0.080566 |
| 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | -0.080567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.196122
Printed all double excitations greater than 0.039196
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.9791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3792 %
Double Excitation Contribution (+/-): 1.5198 % / 2.1010 %
||T1||/||T2|| : 5.1593
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 | | -0.692265 |
| 7 6 | 1 1 | 30 | | -0.692308 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 52 15 | (+) 1004 | -0.042697 |
| 3 5 1 6 | 1 4 3 1 | 15 55 | (+) 3687 | -0.042692 |
| 6 5 3 1 | 1 9 1 3 | 17 37 | (+) 14898 | -0.064757 |
| 6 5 3 1 | 1 9 1 3 | 17 37 | (-) 14898 | 0.070227 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | (+) 14226 | -0.064762 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | (-) 14226 | 0.070233 |
| 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | -0.044425 |
| 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | -0.044423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.196346
Printed all double excitations greater than 0.038057
*******************************************************************************
--------------------------
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.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4839158611 13.1680204206
2 0.9714762668 26.4352139456
3 1.0056791229 27.3659210047
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.815799868194517
@@ 5 2 -198.328239462496867
@@ 5 3 -198.294036606373680
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1680 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7261 %
Double Excitation Contribution : 3.2739 %
||T1||/||T2|| : 5.4355
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 | | 0.935114 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.071497 |
| 7 1 3 1 | 5 2 1 2 | 54 15 | 1398 | 0.055156 |
| 3 1 7 1 | 7 2 1 3 | 96 28 | 2688 | 0.045053 |
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.042275 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.042275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9424
Printed all single excitations greater than 0.196699
Printed all double excitations greater than 0.036188
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.4352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7102 %
Double Excitation Contribution : 7.2898 %
||T1||/||T2|| : 3.5662
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 | | 0.680322 |
| 3 7 | 1 1 | 90 | | -0.680322 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 1 3 | 12 29 | 2700 | 0.136675 |
| 5 1 1 1 | 5 3 2 3 | 19 29 | 2707 | -0.136675 |
| 7 1 3 1 | 5 3 1 3 | 54 29 | 2742 | -0.062110 |
| 1 1 5 1 | 5 3 1 3 | 61 29 | 2749 | 0.062110 |
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.068877 |
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | 0.068877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.192572
Printed all double excitations greater than 0.053999
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.3659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5276 %
Double Excitation Contribution : 11.4724 %
||T1||/||T2|| : 2.7779
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 | | -0.442977 |
| 3 7 | 1 1 | 90 | | -0.442977 |
| 5 1 | 1 2 | 15 | | 0.623375 |
| 5 1 | 2 3 | 30 | | 0.284895 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 1 3 | 12 29 | 2700 | -0.111268 |
| 5 1 1 1 | 5 3 2 3 | 19 29 | 2707 | -0.111268 |
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.206250 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.188178
Printed all double excitations greater than 0.067742
*******************************************************************************
--------------------------
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.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1233366477 3.3561609070
2 0.9146205077 24.8880900413
3 0.9503523685 25.8604034337
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -199.176379081583690
@@ 5 2 -198.385095221555758
@@ 5 3 -198.349363360770326
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5377 %
Double Excitation Contribution (+/-): 0.1141 % / 0.3482 %
||T1||/||T2|| : 14.6737
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 | | 0.989098 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 3 1 3 | 1 29 | (-) 2689 | 0.015971 |
| 3 1 7 1 | 7 2 1 3 | 96 28 | (-) 2688 | 0.018522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.199537
Printed all double excitations greater than 0.013598
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.8881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9920 %
Double Excitation Contribution (+/-): 0.8435 % / 1.1645 %
||T1||/||T2|| : 6.9858
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 | | -0.654966 |
| 3 7 | 1 1 | 90 | | -0.654966 |
| 5 1 | 1 2 | 15 | | -0.247666 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 1 3 | 12 29 | (-) 2700 | -0.058610 |
| 5 1 1 1 | 5 3 2 3 | 19 29 | (-) 2707 | -0.058610 |
| 6 1 1 2 | 1 1 3 1 | 15 22 | (+) 10563 | 0.050649 |
| 7 1 1 3 | 1 1 3 1 | 15 25 | (+) 15391 | 0.050649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.197982
Printed all double excitations greater than 0.028341
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.8604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3326 %
Double Excitation Contribution (+/-): 1.0816 % / 1.5858 %
||T1||/||T2|| : 6.0407
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 | | 0.694568 |
| 3 7 | 1 1 | 90 | | -0.694568 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 1 3 | 12 29 | (-) 2700 | 0.065519 |
| 5 1 1 1 | 5 3 2 3 | 19 29 | (-) 2707 | -0.065519 |
| 6 1 1 2 | 1 1 3 1 | 15 22 | (+) 10563 | -0.060240 |
| 7 1 1 3 | 1 1 3 1 | 15 25 | (+) 15391 | 0.060240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.197315
Printed all double excitations greater than 0.032664
*******************************************************************************
--------------------------
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.***
Start vector guessed from diagonal
... selected element no. 53
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1665047864 4.5308257160
2 0.8585569591 23.3625232793
3 1.0002626072 27.2185301150
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.133210942840066
@@ 6 2 -198.441158770187968
@@ 6 3 -198.299453122069451
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0188 %
Double Excitation Contribution : 7.9812 %
||T1||/||T2|| : 3.3955
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 | | 0.954875 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.229578 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.060649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.191853
Printed all double excitations greater than 0.056502
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.3625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0170 %
Double Excitation Contribution : 7.9830 %
||T1||/||T2|| : 3.3951
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 | | 0.954325 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.194747 |
| 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | -0.088968 |
| 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.064795 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.191851
Printed all double excitations greater than 0.056508
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.2185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1625 %
Double Excitation Contribution : 8.8375 %
||T1||/||T2|| : 3.2118
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 2 1 | 23 | | 0.946856 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | -0.078347 |
| 5 2 1 1 | 7 7 1 3 | 7 21 | 1927 | -0.070247 |
| 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | 0.202736 |
| 1 5 5 6 | 5 8 1 1 | 61 59 | 5629 | -0.059898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.190958
Printed all double excitations greater than 0.059456
*******************************************************************************
--------------------------
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.***
Start vector guessed from diagonal
... selected element no. 53
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1381232647 3.7585252254
2 0.8390127372 22.8306979485
3 0.9850759302 26.8052796125
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.161592464506384
@@ 6 2 -198.460702992073777
@@ 6 3 -198.314639799062633
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1363 %
Double Excitation Contribution (+/-): 0.3033 % / 1.5604 %
||T1||/||T2|| : 7.2565
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 | | 0.984471 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.094840 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.030490 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.198128
Printed all double excitations greater than 0.027303
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0798 %
Double Excitation Contribution (+/-): 1.1601 % / 1.7601 %
||T1||/||T2|| : 5.7658
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 | | 0.976894 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | 0.092797 |
| 5 2 1 1 | 9 7 3 3 | 37 21 | (-) 1957 | -0.034657 |
| 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | -0.085713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.197058
Printed all double excitations greater than 0.034177
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.8053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1256 %
Double Excitation Contribution (+/-): 1.4947 % / 2.3797 %
||T1||/||T2|| : 4.9810
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 2 1 | 23 | | 0.972041 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | -0.051003 |
| 5 2 1 1 | 9 7 3 3 | 37 21 | (+) 1957 | 0.098223 |
| 5 2 1 1 | 9 7 3 3 | 37 21 | (-) 1957 | 0.103781 |
| 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | 0.041937 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.196087
Printed all double excitations greater than 0.039367
*******************************************************************************
--------------------------
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.***
Start vector guessed from diagonal
... selected element no. 56
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1665047864 4.5308257160
2 0.8585569591 23.3625232793
3 1.0002626072 27.2185301150
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.133210942840037
@@ 7 2 -198.441158770187968
@@ 7 3 -198.299453122069451
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0188 %
Double Excitation Contribution : 7.9812 %
||T1||/||T2|| : 3.3955
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 | | 0.954875 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.229578 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.060649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.191853
Printed all double excitations greater than 0.056502
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.3625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0170 %
Double Excitation Contribution : 7.9830 %
||T1||/||T2|| : 3.3951
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 | | 0.954325 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.194747 |
| 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | -0.088968 |
| 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.064795 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.191851
Printed all double excitations greater than 0.056508
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.2185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1625 %
Double Excitation Contribution : 8.8375 %
||T1||/||T2|| : 3.2118
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 2 1 | 26 | | 0.946856 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | -0.078347 |
| 5 3 1 1 | 10 7 1 3 | 10 21 | 1930 | -0.070247 |
| 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | 0.202736 |
| 1 5 5 7 | 4 10 1 1 | 60 64 | 6108 | -0.059898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.190958
Printed all double excitations greater than 0.059456
*******************************************************************************
--------------------------
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.***
Start vector guessed from diagonal
... selected element no. 56
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1381232647 3.7585252254
2 0.8390127372 22.8306979485
3 0.9850759302 26.8052796125
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.161592464506384
@@ 7 2 -198.460702992073777
@@ 7 3 -198.314639799062604
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1363 %
Double Excitation Contribution (+/-): 0.3033 % / 1.5604 %
||T1||/||T2|| : 7.2565
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 | | 0.984471 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.094840 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.030490 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.198128
Printed all double excitations greater than 0.027303
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0798 %
Double Excitation Contribution (+/-): 1.1601 % / 1.7601 %
||T1||/||T2|| : 5.7658
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 | | 0.976894 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | 0.092797 |
| 5 3 1 1 | 12 7 3 3 | 40 21 | (-) 1960 | -0.034657 |
| 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | -0.085713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.197058
Printed all double excitations greater than 0.034177
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.8053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1256 %
Double Excitation Contribution (+/-): 1.4947 % / 2.3797 %
||T1||/||T2|| : 4.9810
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 2 1 | 26 | | 0.972041 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | -0.051003 |
| 5 3 1 1 | 12 7 3 3 | 40 21 | (+) 1960 | 0.098223 |
| 5 3 1 1 | 12 7 3 3 | 40 21 | (-) 1960 | 0.103781 |
| 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | 0.041937 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.196087
Printed all double excitations greater than 0.039367
*******************************************************************************
--------------------------
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.***
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 30
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9703344711 26.4041441047
2 0.9714759521 26.4352053828
3 1.1822799875 32.1714749824
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.329381258178159
@@ 8 2 -198.328239777173877
@@ 8 3 -198.117435741799227
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.4041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9437 %
Double Excitation Contribution : 7.0563 %
||T1||/||T2|| : 3.6293
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 | | -0.681281 |
| 3 6 | 1 1 | 30 | | 0.681030 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.135840 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | -0.135893 |
| 1 3 5 2 | 13 4 2 1 | 82 13 | 1234 | -0.060705 |
| 2 3 6 2 | 7 4 1 1 | 89 13 | 1241 | 0.060728 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.192815
Printed all double excitations greater than 0.053127
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.4352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7101 %
Double Excitation Contribution : 7.2899 %
||T1||/||T2|| : 3.5662
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 | | 0.680218 |
| 3 6 | 1 1 | 30 | | 0.680426 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.136695 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | 0.136656 |
| 1 3 5 2 | 13 4 2 1 | 82 13 | 1234 | -0.062121 |
| 2 3 6 2 | 7 4 1 1 | 89 13 | 1241 | -0.062101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.192572
Printed all double excitations greater than 0.054000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.1715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9414 %
Double Excitation Contribution : 8.0586 %
||T1||/||T2|| : 3.3777
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 | | -0.675301 |
| 7 2 | 1 1 | 10 | | 0.675070 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | -0.063818 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | 0.063839 |
| 1 3 5 2 | 13 4 2 1 | 82 13 | 1234 | 0.148225 |
| 2 3 6 2 | 7 4 1 1 | 89 13 | 1241 | -0.148277 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.191772
Printed all double excitations greater than 0.056775
*******************************************************************************
--------------------------
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.***
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 30
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9503482293 25.8602908004
2 0.9707708948 26.4160197974
3 1.1644247163 31.6856083398
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.349367499968224
@@ 8 2 -198.328944834485270
@@ 8 3 -198.135291012918543
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.8603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3324 %
Double Excitation Contribution (+/-): 1.0816 % / 1.5859 %
||T1||/||T2|| : 6.0405
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 | | 0.694576 |
| 3 6 | 1 1 | 30 | | 0.694561 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.065519 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.065521 |
| 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.060239 |
| 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.060241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.197314
Printed all double excitations greater than 0.032665
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.4160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8940 %
Double Excitation Contribution (+/-): 1.2601 % / 1.8459 %
||T1||/||T2|| : 5.5853
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 | | -0.695464 |
| 3 6 | 1 1 | 30 | | 0.695513 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.069394 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | -0.069389 |
| 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.063929 |
| 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | 0.063925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.196870
Printed all double excitations greater than 0.035248
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.6856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1643 %
Double Excitation Contribution (+/-): 1.5857 % / 2.2500 %
||T1||/||T2|| : 5.0071
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 | | 0.692689 |
| 7 2 | 1 1 | 10 | | 0.692696 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 13 4 2 1 | 82 13 | (+) 1234 | 0.070733 |
| 1 3 5 2 | 13 4 2 1 | 82 13 | (-) 1234 | 0.077611 |
| 2 3 6 2 | 7 4 1 1 | 89 13 | (+) 1241 | 0.070735 |
| 2 3 6 2 | 7 4 1 1 | 89 13 | (-) 1241 | 0.077613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.196127
Printed all double excitations greater than 0.039170
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 : -199.2997157292556381
Iter. 1: Coupled cluster CCSD energy : -199.2707146088580714
Iter. 2: Coupled cluster CCSD energy : -199.2816791537001677
Iter. 3: Coupled cluster CCSD energy : -199.2892628923696634
Iter. 4: Coupled cluster CCSD energy : -199.2900099070916440
Iter. 5: Coupled cluster CCSD energy : -199.2901793375438331
Iter. 6: Coupled cluster CCSD energy : -199.2901873364373273
Iter. 7: Coupled cluster CCSD energy : -199.2901783064617689
Iter. 8: Coupled cluster CCSD energy : -199.2901611851933410
Iter. 9: Coupled cluster CCSD energy : -199.2901591688094527
Iter. 10: Coupled cluster CCSD energy : -199.2901584956555325
Iter. 11: Coupled cluster CCSD energy : -199.2901581068541930
Iter. 12: Coupled cluster CCSD energy : -199.2901581320010109
Iter. 13: Coupled cluster CCSD energy : -199.2901581548686636
Iter. 14: Coupled cluster CCSD energy : -199.2901581196357768
Iter. 15: Coupled cluster CCSD energy : -199.2901581421463106
Iter. 16: Coupled cluster CCSD energy : -199.2901581458810085
CCSD energy converged to within 0.10D-07 is -199.290158145881
Final 2-norm of the CC vector function: 4.66301350D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.7025089345
Total RSTAR energy: -199.2997157293
Total CCSD energy: -199.2901581459
+--------------------------------------------+
! 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 0.3206129222 8.7243214088
2 0.6942170350 18.8906064649
3 0.8593290984 23.3835342588
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.969545223675823
@@ 1 2 -198.595941110866590
@@ 1 3 -198.430829047501845
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1447 %
Double Excitation Contribution : 99.8553 %
||T1||/||T2|| : 0.0381
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 | | -0.013357 |
| 3 3 | 1 1 | 47 | | -0.013357 |
| 5 5 | 1 2 | 68 | | -0.021448 |
| 6 6 | 1 1 | 82 | | 0.015940 |
| 7 7 | 1 1 | 89 | | 0.015940 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.558125 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.558125 |
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.412206 |
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.412206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.007608
Printed all double excitations greater than 0.199855
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.5700 %
Double Excitation Contribution : 79.4300 %
||T1||/||T2|| : 0.5089
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | -0.150662 |
| 1 1 | 3 3 | 29 | | -0.104199 |
| 5 5 | 1 2 | 68 | | -0.406188 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | -0.818840 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9322
Printed all single excitations greater than 0.090708
Printed all double excitations greater than 0.178247
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.3835 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.3771 %
Double Excitation Contribution : 93.6229 %
||T1||/||T2|| : 0.2610
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 | | 0.083508 |
| 1 1 | 2 3 | 28 | | -0.075922 |
| 2 2 | 1 1 | 40 | | -0.060807 |
| 3 3 | 1 1 | 47 | | -0.060807 |
| 5 5 | 1 2 | 68 | | 0.203190 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.346335 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.346335 |
| 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | -0.326227 |
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.468022 |
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.468022 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9197
Printed all single excitations greater than 0.050506
Printed all double excitations greater than 0.193518
--------------------------
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 0.8262550010 22.4835422880
2 0.9746394854 26.5212895022
3 1.0218521187 27.8060106065
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.463903144865327
@@ 1 2 -198.315518660526038
@@ 1 3 -198.268306027226629
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.4835 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4961 %
Double Excitation Contribution (+/-): 0.1745 % / 2.3294 %
||T1||/||T2|| : 6.2400
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 | | 0.966704 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.103376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.197480
Printed all double excitations greater than 0.031648
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.5213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5182 %
Double Excitation Contribution (+/-): 0.3516 % / 1.1302 %
||T1||/||T2|| : 8.1539
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 | | 0.257328 |
| 2 2 | 1 1 | 40 | | 0.580687 |
| 3 3 | 1 1 | 47 | | 0.580687 |
| 6 6 | 1 1 | 82 | | 0.329184 |
| 7 7 | 1 1 | 89 | | 0.329184 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 52 15 | (+) 5901 | -0.026491 |
| 5 2 6 1 | 1 1 1 3 | 52 15 | (-) 5901 | 0.034408 |
| 5 3 7 1 | 1 1 1 3 | 55 15 | (+) 8406 | -0.026491 |
| 5 3 7 1 | 1 1 1 3 | 55 15 | (-) 8406 | 0.034408 |
| 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | -0.045231 |
| 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | -0.045231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.198513
Printed all double excitations greater than 0.024346
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.8060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1804 %
Double Excitation Contribution (+/-): 0.2542 % / 1.5655 %
||T1||/||T2|| : 7.3455
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 | | -0.952915 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 2 1 3 3 | 30 29 | (-) 10662 | -0.078612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.198172
Printed all double excitations greater than 0.026979
*******************************************************************************
--------------------------
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 0.0894320683 2.4335703725
2 0.6985981469 19.0098225824
3 0.9516925407 25.8968713753
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.200726077532494
@@ 2 2 -198.591559999027254
@@ 2 3 -198.338465605162213
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5749 %
Double Excitation Contribution : 11.4251 %
||T1||/||T2|| : 2.7844
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 | | 0.936232 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.302197 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.188229
Printed all double excitations greater than 0.067602
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.0098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.5527 %
Double Excitation Contribution : 89.4473 %
||T1||/||T2|| : 0.3435
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 | | -0.107237 |
| 5 6 | 1 1 | 52 | | 0.290406 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | -0.906808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.064970
Printed all double excitations greater than 0.189153
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.8969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7694 %
Double Excitation Contribution : 5.2306 %
||T1||/||T2|| : 4.2566
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 | | 0.737680 |
| 5 6 | 2 1 | 53 | | 0.632418 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 3 7 3 2 | 17 76 | 14501 | -0.050201 |
| 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.091976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.194699
Printed all double excitations greater than 0.045741
*******************************************************************************
--------------------------
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 0.0558300969 1.5192142159
2 0.6312767890 17.1779152470
3 0.9047117072 24.6184578652
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.234328049030921
@@ 2 2 -198.658881356928021
@@ 2 3 -198.385446438631988
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.5192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6452 %
Double Excitation Contribution (+/-): 0.1597 % / 2.1951 %
||T1||/||T2|| : 6.4395
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 | | 0.981061 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.124075 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.197631
Printed all double excitations greater than 0.030690
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.3859 %
Double Excitation Contribution (+/-): 2.4271 % / 75.1870 %
||T1||/||T2|| : 0.5371
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 | | -0.197505 |
| 1 2 | 3 1 | 24 | | -0.103951 |
| 5 6 | 1 1 | 52 | | 0.396911 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | 0.834953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9511
Printed all single excitations greater than 0.094627
Printed all double excitations greater than 0.176198
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.6185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0909 %
Double Excitation Contribution (+/-): 0.2774 % / 1.6318 %
||T1||/||T2|| : 7.1680
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 | | 0.756624 |
| 5 6 | 2 1 | 53 | | 0.629967 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 7 5 1 2 | 44 72 | (+) 4872 | -0.027959 |
| 6 5 5 5 | 7 5 1 2 | 44 72 | (-) 4872 | 0.057580 |
| 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.040950 |
| 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | -0.046338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.198082
Printed all double excitations greater than 0.027634
*******************************************************************************
--------------------------
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 0.0894320683 2.4335703725
2 0.6985981469 19.0098225824
3 0.9516925407 25.8968713753
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.200726077532494
@@ 3 2 -198.591559999027254
@@ 3 3 -198.338465605162213
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5749 %
Double Excitation Contribution : 11.4251 %
||T1||/||T2|| : 2.7844
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 | | 0.936232 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.302197 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.188229
Printed all double excitations greater than 0.067602
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.0098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.5527 %
Double Excitation Contribution : 89.4473 %
||T1||/||T2|| : 0.3435
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 | | -0.107237 |
| 5 7 | 1 1 | 55 | | 0.290406 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | -0.906808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.064970
Printed all double excitations greater than 0.189153
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.8969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7694 %
Double Excitation Contribution : 5.2306 %
||T1||/||T2|| : 4.2566
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 | | 0.737680 |
| 5 7 | 2 1 | 56 | | 0.632418 |
+-----------------------------------------------------------------------------+
| 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.091976 |
| 5 1 3 5 | 9 11 1 2 | 33 80 | 14789 | -0.050201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.194699
Printed all double excitations greater than 0.045741
*******************************************************************************
--------------------------
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 0.0558300969 1.5192142159
2 0.6312767890 17.1779152470
3 0.9047117072 24.6184578652
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.234328049030921
@@ 3 2 -198.658881356928021
@@ 3 3 -198.385446438631988
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.5192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6452 %
Double Excitation Contribution (+/-): 0.1597 % / 2.1951 %
||T1||/||T2|| : 6.4395
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 | | 0.981061 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.124075 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.197631
Printed all double excitations greater than 0.030690
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.3859 %
Double Excitation Contribution (+/-): 2.4271 % / 75.1870 %
||T1||/||T2|| : 0.5371
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 | | -0.197505 |
| 1 3 | 3 1 | 27 | | -0.103951 |
| 5 7 | 1 1 | 55 | | 0.396911 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | 0.834953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9511
Printed all single excitations greater than 0.094627
Printed all double excitations greater than 0.176198
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.6185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0909 %
Double Excitation Contribution (+/-): 0.2774 % / 1.6318 %
||T1||/||T2|| : 7.1680
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 | | 0.756624 |
| 5 7 | 2 1 | 56 | | 0.629967 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 3 9 1 2 | 57 76 | (+) 5157 | -0.027959 |
| 5 5 7 5 | 3 9 1 2 | 57 76 | (-) 5157 | 0.057580 |
| 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.040950 |
| 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | -0.046338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.198082
Printed all double excitations greater than 0.027634
*******************************************************************************
--------------------------
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 0.3173264701 8.6348924980
2 0.8086920851 22.0056310352
3 1.0586123595 28.8063076439
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.972831675776916
@@ 4 2 -198.481466060781202
@@ 4 3 -198.231545786375136
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0481 %
Double Excitation Contribution : 99.9519 %
||T1||/||T2|| : 0.0219
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 | | -0.009334 |
| 3 2 | 1 1 | 10 | | -0.009334 |
| 6 7 | 1 1 | 37 | | 0.011197 |
| 7 6 | 1 1 | 30 | | 0.011197 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | 0.805747 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.575909 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.004385
Printed all double excitations greater than 0.199952
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3950 %
Double Excitation Contribution : 99.6050 %
||T1||/||T2|| : 0.0630
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 | | -0.036749 |
| 3 2 | 1 1 | 10 | | -0.036749 |
| 6 7 | 1 1 | 37 | | -0.023684 |
| 7 6 | 1 1 | 30 | | -0.023684 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.552973 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.783909 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.012570
Printed all double excitations greater than 0.199605
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.8063 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9743 %
Double Excitation Contribution : 6.0257 %
||T1||/||T2|| : 3.9491
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 | | -0.649489 |
| 3 2 | 1 1 | 10 | | 0.649494 |
| 6 7 | 1 1 | 37 | | -0.217231 |
| 7 6 | 1 1 | 30 | | 0.217233 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 52 15 | 1004 | 0.060882 |
| 3 5 1 6 | 1 4 3 1 | 15 55 | 3687 | -0.060882 |
| 8 1 1 5 | 2 13 1 2 | 2 82 | 16818 | -0.120366 |
| 6 1 3 5 | 2 10 1 1 | 18 66 | 16146 | 0.120368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.193881
Printed all double excitations greater than 0.049095
*******************************************************************************
--------------------------
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 0.3122665417 8.4972048408
2 0.7262886785 19.7633202770
3 1.0251438157 27.8955822392
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.977891604229967
@@ 4 2 -198.563869467419011
@@ 4 3 -198.265014330192884
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1847 %
Double Excitation Contribution (+/-): 0.0673 % / 99.7480 %
||T1||/||T2|| : 0.0430
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 | | 0.016921 |
| 3 2 | 1 1 | 10 | | -0.016921 |
| 6 7 | 1 1 | 37 | | -0.022874 |
| 7 6 | 1 1 | 30 | | 0.022874 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.825297 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.545110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.008596
Printed all double excitations greater than 0.199815
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.7633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0516 %
Double Excitation Contribution (+/-): 0.0945 % / 98.8540 %
||T1||/||T2|| : 0.1031
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 | | 0.060286 |
| 3 2 | 1 1 | 10 | | -0.060286 |
| 6 7 | 1 1 | 37 | | 0.037276 |
| 7 6 | 1 1 | 30 | | -0.037276 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.520213 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.802226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.020509
Printed all double excitations greater than 0.198946
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.8956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2661 %
Double Excitation Contribution (+/-): 0.2795 % / 1.4544 %
||T1||/||T2|| : 7.5282
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 | | 0.638508 |
| 3 2 | 1 1 | 10 | | 0.638508 |
| 6 7 | 1 1 | 37 | | 0.286874 |
| 7 6 | 1 1 | 30 | | 0.286874 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 52 15 | (+) 1004 | -0.027905 |
| 8 2 6 1 | 1 1 1 3 | 52 15 | (-) 1004 | -0.036273 |
| 3 5 1 6 | 1 4 3 1 | 15 55 | (+) 3687 | -0.027905 |
| 3 5 1 6 | 1 4 3 1 | 15 55 | (-) 3687 | 0.036273 |
| 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | -0.055734 |
| 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | -0.055734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.198259
Printed all double excitations greater than 0.026336
*******************************************************************************
--------------------------
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 0.4823207433 13.1246150574
2 0.7944086304 21.6169584624
3 0.8276563895 22.5216760097
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.807837402617963
@@ 5 2 -198.495749515450370
@@ 5 3 -198.462501756337872
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6195 %
Double Excitation Contribution : 6.3805 %
||T1||/||T2|| : 3.8305
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 | | 0.916523 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 3 1 3 | 1 29 | 2689 | 0.052293 |
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.109924 |
| 3 1 7 1 | 7 2 1 3 | 96 28 | 2688 | 0.078906 |
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.098426 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.098426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9383
Printed all single excitations greater than 0.193514
Printed all double excitations greater than 0.050519
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.6170 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4731 %
Double Excitation Contribution : 99.5269 %
||T1||/||T2|| : 0.0689
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 | | -0.042515 |
| 3 7 | 1 1 | 90 | | 0.042515 |
| 6 2 | 1 1 | 43 | | -0.022230 |
| 7 3 | 1 1 | 50 | | 0.022230 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | -0.677547 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.677547 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.013756
Printed all double excitations greater than 0.199526
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.5217 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.0211 %
Double Excitation Contribution : 90.9789 %
||T1||/||T2|| : 0.3149
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 15 | | 0.282383 |
| 5 1 | 1 3 | 29 | | 0.087595 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | -0.632745 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | -0.632745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9424
Printed all single excitations greater than 0.060070
Printed all double excitations greater than 0.190766
*******************************************************************************
--------------------------
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 0.1056260650 2.8742314368
2 0.3300711189 8.9816920336
3 0.3313531455 9.0165777519
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -199.184532080899004
@@ 5 2 -198.960087026960082
@@ 5 3 -198.958805000362815
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5129 %
Double Excitation Contribution (+/-): 0.1034 % / 0.3837 %
||T1||/||T2|| : 14.2932
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 | | 0.988797 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | 0.003475 |
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.008958 |
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | -0.008953 |
| 5 1 1 1 | 1 2 2 2 | 15 15 | (-) 1359 | 0.011574 |
| 5 1 1 1 | 3 2 2 2 | 17 15 | (-) 1361 | 0.006213 |
| 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | -0.003429 |
| 5 1 1 1 | 8 2 2 2 | 22 15 | (-) 1366 | -0.004943 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.008235 |
| 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.008235 |
| 5 1 1 1 | 14 3 1 2 | 14 16 | (-) 1454 | -0.003339 |
| 5 1 1 1 | 12 4 1 2 | 12 17 | (-) 1548 | -0.003521 |
| 5 1 1 1 | 1 3 1 3 | 1 29 | (-) 2689 | 0.011082 |
| 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.008901 |
| 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.003895 |
| 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.005255 |
| 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.005255 |
| 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.007229 |
| 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.004568 |
| 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | -0.003320 |
| 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | -0.003320 |
| 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | -0.010845 |
| 5 1 1 1 | 9 7 1 3 | 9 33 | (-) 3081 | 0.002892 |
| 5 1 1 1 | 2 7 2 3 | 16 33 | (-) 3088 | 0.002892 |
| 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.011524 |
| 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | -0.004179 |
| 5 1 1 1 | 6 9 1 3 | 6 35 | (-) 3270 | 0.003048 |
| 5 1 1 1 | 13 9 1 3 | 13 35 | (-) 3277 | 0.003048 |
| 5 1 1 1 | 2 13 3 3 | 30 39 | (-) 3678 | -0.003140 |
| 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.004498 |
| 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.003525 |
| 7 1 3 1 | 4 3 1 2 | 53 16 | (-) 1493 | -0.003335 |
| 7 1 3 1 | 5 3 1 3 | 54 29 | (+) 2742 | 0.002862 |
| 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.004084 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.004270 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.005326 |
| 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | 0.003080 |
| 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | -0.003616 |
| 7 1 3 1 | 2 7 1 3 | 51 33 | (+) 3123 | -0.003126 |
| 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | 0.004104 |
| 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.007278 |
| 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | 0.004104 |
| 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.007278 |
| 1 1 5 1 | 5 3 1 3 | 61 29 | (+) 2749 | 0.002862 |
| 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.004084 |
| 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.003631 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.004270 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.005326 |
| 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | 0.003080 |
| 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | -0.003616 |
| 1 1 5 1 | 2 7 1 3 | 58 33 | (+) 3130 | -0.003126 |
| 2 1 6 1 | 2 2 1 3 | 84 28 | (+) 2676 | 0.004724 |
| 3 1 7 1 | 7 2 1 3 | 96 28 | (-) 2688 | 0.010977 |
| 3 1 7 1 | 7 3 1 3 | 96 29 | (-) 2784 | -0.003531 |
| 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | 0.006004 |
| 1 2 5 2 | 13 3 2 1 | 82 42 | (+) 4018 | -0.004497 |
| 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | -0.006049 |
| 1 2 5 2 | 13 4 2 1 | 82 43 | (+) 4114 | 0.002829 |
| 2 2 6 2 | 1 3 1 1 | 83 42 | (-) 4019 | -0.003266 |
| 2 2 6 2 | 4 3 1 1 | 86 42 | (-) 4022 | -0.003417 |
| 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | 0.006004 |
| 1 3 5 3 | 6 3 2 1 | 75 49 | (+) 4683 | -0.004497 |
| 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | -0.006049 |
| 1 3 5 3 | 7 3 2 1 | 76 49 | (-) 4684 | -0.003266 |
| 1 3 5 3 | 10 3 2 1 | 79 49 | (-) 4687 | -0.003417 |
| 1 3 5 3 | 6 4 2 1 | 75 50 | (+) 4779 | 0.002829 |
| 7 5 3 5 | 6 2 1 2 | 55 69 | (-) 6583 | -0.005024 |
| 7 5 3 5 | 7 2 1 2 | 56 69 | (-) 6584 | -0.003380 |
| 7 5 3 5 | 2 6 1 2 | 51 73 | (-) 6963 | -0.003351 |
| 1 5 5 5 | 3 2 1 2 | 59 69 | (-) 6587 | -0.002871 |
| 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | -0.003161 |
| 3 5 7 5 | 5 3 1 2 | 94 70 | (-) 6718 | -0.003152 |
| 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | -0.005550 |
| 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | -0.007500 |
| 5 6 1 6 | 14 2 3 1 | 42 83 | (+) 7914 | 0.003679 |
| 5 6 1 6 | 12 3 3 1 | 40 84 | (-) 8008 | -0.003101 |
| 6 6 2 6 | 1 1 1 1 | 43 82 | (+) 7819 | -0.004071 |
| 6 6 2 6 | 1 1 1 1 | 43 82 | (-) 7819 | -0.005336 |
| 6 6 2 6 | 4 1 1 1 | 46 82 | (+) 7822 | -0.003249 |
| 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | -0.004080 |
| 6 6 2 6 | 2 3 1 1 | 44 84 | (-) 8012 | -0.002831 |
| 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.004912 |
| 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.007468 |
| 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | -0.005550 |
| 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | -0.007500 |
| 5 7 1 7 | 8 1 3 1 | 36 89 | (+) 8484 | -0.004071 |
| 5 7 1 7 | 8 1 3 1 | 36 89 | (-) 8484 | -0.005336 |
| 5 7 1 7 | 11 1 3 1 | 39 89 | (+) 8487 | -0.003249 |
| 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | -0.004080 |
| 5 7 1 7 | 7 2 3 1 | 35 90 | (+) 8579 | 0.003679 |
| 5 7 1 7 | 5 3 3 1 | 33 91 | (-) 8673 | -0.003101 |
| 5 7 1 7 | 9 3 3 1 | 37 91 | (-) 8677 | -0.002831 |
| 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.004912 |
| 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.007468 |
| 5 2 2 1 | 4 2 1 3 | 25 16 | (-) 10165 | -0.003241 |
| 5 2 2 1 | 14 2 1 3 | 35 16 | (-) 10175 | 0.003241 |
| 2 2 5 1 | 7 2 2 2 | 52 9 | (-) 9716 | 0.002891 |
| 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.007315 |
| 2 2 5 1 | 7 5 2 3 | 52 19 | (-) 10396 | 0.003183 |
| 1 2 6 1 | 3 2 1 3 | 55 16 | (-) 10195 | 0.003179 |
| 4 2 7 1 | 1 2 1 3 | 66 16 | (-) 10206 | 0.003179 |
| 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.004403 |
| 6 1 1 2 | 2 1 2 1 | 9 22 | (-) 10557 | -0.003942 |
| 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.008193 |
| 6 1 1 2 | 4 1 3 1 | 18 22 | (-) 10566 | -0.003268 |
| 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.004056 |
| 6 1 1 2 | 2 5 3 1 | 16 26 | (+) 10836 | 0.003365 |
| 2 1 5 2 | 1 1 2 1 | 46 22 | (-) 10594 | -0.003659 |
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.004729 |
| 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.003382 |
| 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.003953 |
| 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.003466 |
| 8 3 2 1 | 1 2 1 3 | 22 16 | (-) 14786 | 0.003241 |
| 5 3 3 1 | 4 2 1 3 | 28 16 | (-) 14792 | 0.003241 |
| 3 3 5 1 | 7 2 2 3 | 52 16 | (-) 14816 | 0.003179 |
| 4 3 6 1 | 3 2 1 2 | 55 9 | (-) 14343 | 0.002891 |
| 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.007315 |
| 4 3 6 1 | 3 5 1 3 | 55 19 | (-) 15023 | 0.003183 |
| 1 3 7 1 | 3 2 1 3 | 58 16 | (-) 14822 | -0.003179 |
| 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.004403 |
| 7 1 1 3 | 2 1 2 1 | 9 25 | (-) 15385 | -0.003942 |
| 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.008193 |
| 7 1 1 3 | 4 1 3 1 | 18 25 | (-) 15394 | -0.003268 |
| 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.004056 |
| 7 1 1 3 | 2 5 3 1 | 16 29 | (+) 15664 | 0.003365 |
| 3 1 5 3 | 1 1 2 1 | 46 25 | (-) 15422 | -0.003659 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.004729 |
| 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.003382 |
| 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.003953 |
| 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.003466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.199512
Printed all double excitations greater than 0.002792
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2145 %
Double Excitation Contribution (+/-): 0.0652 % / 99.7202 %
||T1||/||T2|| : 0.0464
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 | | -0.025645 |
| 3 7 | 1 1 | 90 | | 0.025645 |
| 6 2 | 1 1 | 43 | | 0.017251 |
| 7 3 | 1 1 | 50 | | -0.017251 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.700064 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | 0.700064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.009264
Printed all double excitations greater than 0.199785
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0166 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3204 %
Double Excitation Contribution (+/-): 0.0648 % / 99.6148 %
||T1||/||T2|| : 0.0567
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 | | 0.025809 |
| 3 7 | 1 1 | 90 | | 0.025809 |
| 5 1 | 1 2 | 15 | | 0.014200 |
| 5 1 | 1 3 | 29 | | 0.028769 |
| 6 2 | 1 1 | 43 | | -0.017202 |
| 7 3 | 1 1 | 50 | | -0.017202 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | 0.699644 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | 0.699644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.011321
Printed all double excitations greater than 0.199679
*******************************************************************************
--------------------------
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 0.1436785832 3.9096931306
2 0.6432556409 17.5038763897
3 0.8904215013 24.2296015799
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.146479562665576
@@ 6 2 -198.646902504981284
@@ 6 3 -198.399736644610897
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.6665 %
Double Excitation Contribution : 17.3335 %
||T1||/||T2|| : 2.1838
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 | | 0.904735 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.385702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.181842
Printed all double excitations greater than 0.083267
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.9124 %
Double Excitation Contribution : 83.0876 %
||T1||/||T2|| : 0.4512
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 | | -0.112364 |
| 5 2 | 1 1 | 22 | | 0.384254 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | -0.872799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.082249
Printed all double excitations greater than 0.182305
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.2296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7119 %
Double Excitation Contribution : 6.2881 %
||T1||/||T2|| : 3.8605
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 | | 0.952145 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.148669 |
| 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.051739 |
| 2 1 5 1 | 5 4 2 3 | 50 30 | 8550 | 0.055444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.193610
Printed all double excitations greater than 0.050152
*******************************************************************************
--------------------------
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 0.1271256087 3.4592637809
2 0.5646060138 15.3637111684
3 0.8624155961 23.4675221332
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.163032537192862
@@ 6 2 -198.725552132092901
@@ 6 3 -198.427742549815690
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5147 %
Double Excitation Contribution (+/-): 0.1302 % / 3.3552 %
||T1||/||T2|| : 5.2623
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 | | 0.975858 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.164864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.196484
Printed all double excitations greater than 0.037338
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.7092 %
Double Excitation Contribution (+/-): 1.7176 % / 64.5732 %
||T1||/||T2|| : 0.7131
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 | | -0.202036 |
| 5 2 | 1 1 | 22 | | 0.520993 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | -0.770911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.116119
Printed all double excitations greater than 0.162838
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.4675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0557 %
Double Excitation Contribution (+/-): 0.4223 % / 1.5220 %
||T1||/||T2|| : 7.1016
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 | | 0.952610 |
| 5 2 | 2 1 | 23 | | 0.249622 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | 0.070716 |
| 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | -0.046138 |
| 2 1 5 1 | 5 4 2 3 | 50 30 | (-) 8550 | 0.038011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.198046
Printed all double excitations greater than 0.027888
*******************************************************************************
--------------------------
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 0.1436785832 3.9096931306
2 0.6432556409 17.5038763897
3 0.8904215013 24.2296015799
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.146479562665576
@@ 7 2 -198.646902504981313
@@ 7 3 -198.399736644610897
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.6665 %
Double Excitation Contribution : 17.3335 %
||T1||/||T2|| : 2.1838
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 | | 0.904735 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.385702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.181842
Printed all double excitations greater than 0.083267
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.9124 %
Double Excitation Contribution : 83.0876 %
||T1||/||T2|| : 0.4512
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 | | -0.112364 |
| 5 3 | 1 1 | 25 | | 0.384254 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | -0.872799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.082249
Printed all double excitations greater than 0.182305
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.2296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7119 %
Double Excitation Contribution : 6.2881 %
||T1||/||T2|| : 3.8605
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 | | 0.952145 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.148669 |
| 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.051739 |
| 1 1 7 1 | 8 8 1 3 | 63 34 | 11759 | 0.055444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.193610
Printed all double excitations greater than 0.050152
*******************************************************************************
--------------------------
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 0.1271256087 3.4592637809
2 0.5646060138 15.3637111684
3 0.8624155961 23.4675221332
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.163032537192862
@@ 7 2 -198.725552132092901
@@ 7 3 -198.427742549815690
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5147 %
Double Excitation Contribution (+/-): 0.1302 % / 3.3552 %
||T1||/||T2|| : 5.2623
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 | | 0.975858 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.164864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.196484
Printed all double excitations greater than 0.037338
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.7092 %
Double Excitation Contribution (+/-): 1.7176 % / 64.5732 %
||T1||/||T2|| : 0.7131
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 | | -0.202036 |
| 5 3 | 1 1 | 25 | | 0.520993 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | -0.770911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.116119
Printed all double excitations greater than 0.162838
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.4675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0557 %
Double Excitation Contribution (+/-): 0.4223 % / 1.5220 %
||T1||/||T2|| : 7.1016
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 | | 0.952610 |
| 5 3 | 2 1 | 26 | | 0.249622 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | 0.070716 |
| 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | -0.046138 |
| 1 1 7 1 | 8 8 1 3 | 63 34 | (-) 11759 | 0.038011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.198046
Printed all double excitations greater than 0.027888
*******************************************************************************
--------------------------
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 0.3282570930 8.9323298771
2 0.7944086304 21.6169584625
3 0.9977429440 27.1499665914
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.961901052887470
@@ 8 2 -198.495749515446505
@@ 8 3 -198.292415201902116
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0540 %
Double Excitation Contribution : 99.9460 %
||T1||/||T2|| : 0.0232
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.012877 |
| 3 6 | 1 1 | 30 | | -0.012877 |
| 6 3 | 1 1 | 17 | | -0.008711 |
| 7 2 | 1 1 | 10 | | 0.008711 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.700834 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.700834 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.004648
Printed all double excitations greater than 0.199946
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.6170 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4731 %
Double Excitation Contribution : 99.5269 %
||T1||/||T2|| : 0.0689
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 | | -0.042515 |
| 3 6 | 1 1 | 30 | | -0.042515 |
| 6 3 | 1 1 | 17 | | -0.022230 |
| 7 2 | 1 1 | 10 | | -0.022230 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | -0.677547 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.677547 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.013756
Printed all double excitations greater than 0.199526
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.1500 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6846 %
Double Excitation Contribution : 5.3154 %
||T1||/||T2|| : 4.2206
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 | | -0.678740 |
| 3 6 | 1 1 | 30 | | 0.678741 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.109502 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | -0.109502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.194612
Printed all double excitations greater than 0.046110
*******************************************************************************
--------------------------
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 0.3300712026 8.9816943096
2 0.7086235631 19.2826280344
3 0.9712986801 26.4303815661
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.960086943316952
@@ 8 2 -198.581534582829391
@@ 8 3 -198.318859465808288
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2145 %
Double Excitation Contribution (+/-): 0.0652 % / 99.7203 %
||T1||/||T2|| : 0.0464
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 | | -0.025646 |
| 3 6 | 1 1 | 30 | | -0.025646 |
| 6 3 | 1 1 | 17 | | 0.017250 |
| 7 2 | 1 1 | 10 | | 0.017250 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.700064 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.700064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.009264
Printed all double excitations greater than 0.199785
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1124 %
Double Excitation Contribution (+/-): 0.0973 % / 98.7903 %
||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 | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.062952 |
| 3 6 | 1 1 | 30 | | -0.062952 |
| 6 3 | 1 1 | 17 | | 0.036967 |
| 7 2 | 1 1 | 10 | | -0.036967 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | 0.675119 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.675119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.021094
Printed all double excitations greater than 0.198884
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.4304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3578 %
Double Excitation Contribution (+/-): 0.3618 % / 1.2804 %
||T1||/||T2|| : 7.7391
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 | | 0.682612 |
| 3 6 | 1 1 | 30 | | 0.682612 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.053701 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.053701 |
| 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.032976 |
| 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.032976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.198351
Printed all double excitations greater than 0.025630
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 : -199.2901581458810085
Iter. 1: Coupled cluster CC3 energy : -199.3156499628071856
Iter. 2: Coupled cluster CC3 energy : -199.3130729310121012
Iter. 3: Coupled cluster CC3 energy : -199.3161124484498998
Iter. 4: Coupled cluster CC3 energy : -199.3164286812929049
Iter. 5: Coupled cluster CC3 energy : -199.3163620831244600
Iter. 6: Coupled cluster CC3 energy : -199.3164055706702129
Iter. 7: Coupled cluster CC3 energy : -199.3163898403466590
Iter. 8: Coupled cluster CC3 energy : -199.3163891463750304
Iter. 9: Coupled cluster CC3 energy : -199.3163904937577513
Iter. 10: Coupled cluster CC3 energy : -199.3163895436961752
Iter. 11: Coupled cluster CC3 energy : -199.3163902321631440
Iter. 12: Coupled cluster CC3 energy : -199.3163902911592231
Iter. 13: Coupled cluster CC3 energy : -199.3163903832947028
Iter. 14: Coupled cluster CC3 energy : -199.3163902001253120
Iter. 15: Coupled cluster CC3 energy : -199.3163902548711803
Iter. 16: Coupled cluster CC3 energy : -199.3163902932415112
Iter. 17: Coupled cluster CC3 energy : -199.3163903069503817
Iter. 18: Coupled cluster CC3 energy : -199.3163903069222158
CC3 energy converged to within 0.10D-07 is -199.316390306922
Final 2-norm of the CC vector function: 2.68315835D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.7025089345
Total RSTAR energy: -199.2901581459
Total CC3 energy: -199.3163903069
+--------------------------------------------+
! 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= 0.859329
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1741822235 4.7397394068
2 0.5558701063 15.1259950339
3 0.6698583243 18.2277722279
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -199.142208083398543
@@ 1 2 -198.760520200602258
@@ 1 3 -198.646531982655546
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0892 %
Double Excitation Contribution : 99.9108 %
||T1||/||T2|| : 0.0299
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 | | -0.009640 |
| 3 3 | 1 1 | 47 | | -0.009640 |
| 5 5 | 1 2 | 68 | | -0.017132 |
| 6 6 | 1 1 | 82 | | 0.012240 |
| 7 7 | 1 1 | 89 | | 0.012240 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.568665 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.568665 |
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.397221 |
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.397221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.005973
Printed all double excitations greater than 0.199911
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1260 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.0632 %
Double Excitation Contribution : 90.9368 %
||T1||/||T2|| : 0.3157
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | -0.103564 |
| 1 1 | 3 3 | 29 | | -0.076171 |
| 5 5 | 1 2 | 68 | | -0.263997 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.217617 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.217617 |
| 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | -0.710561 |
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | 0.345279 |
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.345279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.060210
Printed all double excitations greater than 0.190722
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.9641 %
Double Excitation Contribution : 97.0359 %
||T1||/||T2|| : 0.1748
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 | | 0.041808 |
| 1 1 | 2 3 | 28 | | -0.102340 |
| 1 1 | 3 3 | 29 | | -0.067012 |
| 5 5 | 1 2 | 68 | | -0.103775 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.291941 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.291941 |
| 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | -0.631566 |
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.391197 |
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.391197 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9502
Printed all single excitations greater than 0.034433
Printed all double excitations greater than 0.197014
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= 0.669858
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.179575 4.886478
2 0.564257 15.354214
3 0.678839 18.472153
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= 0.678839
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.179330 4.879827
2 0.563892 15.344283
3 0.678433 18.461097
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= 0.678433
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.179341 4.880124
2 0.563907 15.344685
3 0.678450 18.461555
Converged root to diff. -0.000017 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -198.637940628683424
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8801 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0906 %
Double Excitation Contribution : 99.9094 %
||T1||/||T2|| : 0.0301
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 | | -0.009824 |
| 3 3 | 1 1 | 47 | | -0.009824 |
| 5 5 | 1 2 | 68 | | -0.017123 |
| 6 6 | 1 1 | 82 | | 0.012401 |
| 7 7 | 1 1 | 89 | | 0.012401 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.567504 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.567504 |
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.398740 |
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.398740 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.006022
Printed all double excitations greater than 0.199909
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.5753 %
Double Excitation Contribution : 90.4247 %
||T1||/||T2|| : 0.3254
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | -0.107726 |
| 1 1 | 3 3 | 29 | | -0.078656 |
| 5 5 | 1 2 | 68 | | -0.270922 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.206958 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.206960 |
| 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | -0.728413 |
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | 0.328629 |
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.328628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.061888
Printed all double excitations greater than 0.190184
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.4616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.6572 %
Double Excitation Contribution : 97.3428 %
||T1||/||T2|| : 0.1652
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.041370 |
| 1 1 | 2 3 | 28 | | -0.099362 |
| 1 1 | 3 3 | 29 | | -0.064417 |
| 5 5 | 1 2 | 68 | | -0.093075 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.301041 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.301056 |
| 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | -0.607083 |
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.403634 |
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.403626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9487
Printed all single excitations greater than 0.032602
Printed all double excitations greater than 0.197325
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= 0.563907
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.176656 4.807049
2 0.182396 4.963245
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= 0.182396
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.186178 5.066152
2 0.191583 5.213226
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= 0.191583
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.185965 5.060364
2 0.191378 5.207649
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= 0.191378
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.185970 5.060491
2 0.191382 5.207772
Converged root to diff. -0.000005 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -199.125008190856846
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0608 %
Double Excitation Contribution : 99.9392 %
||T1||/||T2|| : 0.0247
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 | | -0.009755 |
| 3 3 | 1 1 | 47 | | 0.009756 |
| 6 6 | 1 1 | 82 | | 0.012575 |
| 7 7 | 1 1 | 89 | | -0.012575 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.578783 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.578783 |
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.382653 |
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.382653 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.004930
Printed all double excitations greater than 0.199939
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.2078 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0943 %
Double Excitation Contribution : 99.9057 %
||T1||/||T2|| : 0.0307
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 | | -0.010223 |
| 3 3 | 1 1 | 47 | | -0.010223 |
| 5 5 | 1 2 | 68 | | -0.017192 |
| 6 6 | 1 1 | 82 | | 0.012763 |
| 7 7 | 1 1 | 89 | | 0.012763 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.565230 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.565231 |
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.401673 |
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.401673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.006142
Printed all double excitations greater than 0.199906
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.185970
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.186094 5.063885
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.186094
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.186092 5.063808
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -199.130298796272854
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0608 %
Double Excitation Contribution : 99.9392 %
||T1||/||T2|| : 0.0247
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 | | -0.009761 |
| 3 3 | 1 1 | 47 | | 0.009761 |
| 6 6 | 1 1 | 82 | | 0.012583 |
| 7 7 | 1 1 | 89 | | -0.012583 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.578776 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.578776 |
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.382662 |
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.382662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.004933
Printed all double excitations greater than 0.199939
--------------------------
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= 1.021852
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8221472135 22.3717637038
2 0.9705365009 26.4096416155
3 0.9988020088 27.1787852111
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.494243093420096
@@ 1 2 -198.345853806033404
@@ 1 3 -198.317588298125315
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.3718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3849 %
Double Excitation Contribution (+/-): 0.2198 % / 3.3952 %
||T1||/||T2|| : 5.1635
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 | | 0.962334 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.132290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.196352
Printed all double excitations greater than 0.038027
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.4096 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1962 %
Double Excitation Contribution (+/-): 0.4829 % / 2.3208 %
||T1||/||T2|| : 5.8878
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 | | 0.257197 |
| 2 2 | 1 1 | 40 | | 0.580088 |
| 3 3 | 1 1 | 47 | | 0.580088 |
| 6 6 | 1 1 | 82 | | 0.321818 |
| 7 7 | 1 1 | 89 | | 0.321818 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 52 15 | (-) 5901 | 0.064327 |
| 5 3 7 1 | 1 1 1 3 | 55 15 | (-) 8406 | 0.064327 |
| 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | -0.057425 |
| 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | -0.057425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.197176
Printed all double excitations greater than 0.033489
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.1788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.5089 %
Double Excitation Contribution (+/-): 29.4465 % / 59.0447 %
||T1||/||T2|| : 0.3606
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 | | -0.326273 |
+-----------------------------------------------------------------------------+
| 5 1 6 2 | 1 1 1 1 | 52 22 | (+) 5908 | -0.377117 |
| 5 1 6 2 | 1 1 1 1 | 52 22 | (-) 5908 | 0.333099 |
| 5 1 7 3 | 1 1 1 1 | 55 25 | (+) 8416 | -0.377117 |
| 5 1 7 3 | 1 1 1 1 | 55 25 | (-) 8416 | 0.333099 |
| 1 5 6 2 | 1 1 1 1 | 53 22 | (-) 16254 | 0.380646 |
| 1 5 7 3 | 1 1 1 1 | 56 25 | (-) 18765 | 0.380646 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9500
Printed all single excitations greater than 0.067849
Printed all double excitations greater than 0.188139
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.998802
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.822250 22.374565
2 0.970575 26.410683
3 0.999550 27.199126
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.999550
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.822249 22.374541
2 0.970576 26.410710
3 0.999527 27.198523
Converged root to diff. 0.000022 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -198.316862940149093
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.3745 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3918 %
Double Excitation Contribution (+/-): 0.2194 % / 3.3888 %
||T1||/||T2|| : 5.1686
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 | | 0.962345 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.132170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.196359
Printed all double excitations greater than 0.037990
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.4107 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2093 %
Double Excitation Contribution (+/-): 0.4817 % / 2.3090 %
||T1||/||T2|| : 5.9020
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 | | 0.256718 |
| 2 2 | 1 1 | 40 | | 0.580216 |
| 3 3 | 1 1 | 47 | | 0.580216 |
| 6 6 | 1 1 | 82 | | 0.321870 |
| 7 7 | 1 1 | 89 | | 0.321870 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 52 15 | (-) 5901 | 0.064125 |
| 5 3 7 1 | 1 1 1 3 | 55 15 | (-) 8406 | 0.064125 |
| 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | -0.057294 |
| 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | -0.057294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.197190
Printed all double excitations greater than 0.033411
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.1985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.1236 %
Double Excitation Contribution (+/-): 29.1674 % / 58.7090 %
||T1||/||T2|| : 0.3714
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 | | -0.335530 |
+-----------------------------------------------------------------------------+
| 5 1 6 2 | 1 1 1 1 | 52 22 | (+) 5908 | -0.375292 |
| 5 1 6 2 | 1 1 1 1 | 52 22 | (-) 5908 | 0.331809 |
| 5 1 7 3 | 1 1 1 1 | 55 25 | (+) 8416 | -0.375292 |
| 5 1 7 3 | 1 1 1 1 | 55 25 | (-) 8416 | 0.331809 |
| 1 5 6 2 | 1 1 1 1 | 53 22 | (-) 16254 | 0.379928 |
| 1 5 7 3 | 1 1 1 1 | 56 25 | (-) 18765 | 0.379928 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9503
Printed all single excitations greater than 0.069638
Printed all double excitations greater than 0.187485
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.970576
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.822384 22.378204
2 0.970622 26.411959
Converged root to diff. -0.000046 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -198.345768646993065
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.3782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4017 %
Double Excitation Contribution (+/-): 0.2190 % / 3.3793 %
||T1||/||T2|| : 5.1760
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 | | 0.962369 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.131952 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.196369
Printed all double excitations greater than 0.037939
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.4120 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2282 %
Double Excitation Contribution (+/-): 0.4793 % / 2.2925 %
||T1||/||T2|| : 5.9226
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 | | 0.256307 |
| 2 2 | 1 1 | 40 | | 0.580311 |
| 3 3 | 1 1 | 47 | | 0.580311 |
| 6 6 | 1 1 | 82 | | 0.321987 |
| 7 7 | 1 1 | 89 | | 0.321987 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 52 15 | (-) 5901 | 0.063793 |
| 5 3 7 1 | 1 1 1 3 | 55 15 | (-) 8406 | 0.063793 |
| 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | -0.057174 |
| 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | -0.057174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.197209
Printed all double excitations greater than 0.033297
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.822384
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.823029 22.395764
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.823029
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.823029 22.395746
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -198.493361747256841
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.3957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4471 %
Double Excitation Contribution (+/-): 0.2164 % / 3.3365 %
||T1||/||T2|| : 5.2102
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 | | 0.962455 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.131035 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.196415
Printed all double excitations greater than 0.037698
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.951693
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0796936737 2.1685751748
2 0.5553277734 15.1112374049
3 0.9464713123 25.7547945240
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.236696633199642
@@ 2 2 -198.761062533505452
@@ 2 3 -198.369918994574874
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.9984 %
Double Excitation Contribution : 18.0016 %
||T1||/||T2|| : 2.1343
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 | | 0.900797 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.393174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.181106
Printed all double excitations greater than 0.084856
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.0720 %
Double Excitation Contribution : 85.9280 %
||T1||/||T2|| : 0.4047
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 | | -0.084647 |
| 5 6 | 1 1 | 52 | | 0.357904 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | -0.892966 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.075025
Printed all double excitations greater than 0.185395
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.7548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.3064 %
Double Excitation Contribution : 11.6936 %
||T1||/||T2|| : 2.7480
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 | | 0.775788 |
| 5 6 | 2 1 | 53 | | 0.526809 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.135528 |
| 6 5 5 5 | 7 5 1 2 | 44 72 | 4872 | 0.096137 |
| 1 5 6 1 | 7 2 1 3 | 59 30 | 11415 | 0.107185 |
| 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.164142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.187943
Printed all double excitations greater than 0.068392
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= 0.946471
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.079722 2.169349
2 0.555523 15.116549
3 0.946481 25.755066
Converged root to diff. -0.000010 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -198.369909028826356
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.0085 %
Double Excitation Contribution : 17.9915 %
||T1||/||T2|| : 2.1350
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 | | 0.900852 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.393051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.181117
Printed all double excitations greater than 0.084833
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.0685 %
Double Excitation Contribution : 85.9315 %
||T1||/||T2|| : 0.4046
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 | | -0.084680 |
| 5 6 | 1 1 | 52 | | 0.357843 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | -0.892970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.075016
Printed all double excitations greater than 0.185398
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.7551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.3270 %
Double Excitation Contribution : 11.6730 %
||T1||/||T2|| : 2.7508
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 | | 0.775867 |
| 5 6 | 2 1 | 53 | | 0.526890 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.135277 |
| 6 5 5 5 | 7 5 1 2 | 44 72 | 4872 | 0.096028 |
| 1 5 6 1 | 7 2 1 3 | 59 30 | 11415 | 0.107015 |
| 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.164009 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.187965
Printed all double excitations greater than 0.068331
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= 0.555523
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.081651 2.221831
2 0.568520 15.470220
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= 0.568520
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.081590 2.220187
2 0.568135 15.459740
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= 0.568135
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.081592 2.220234
2 0.568147 15.460059
Converged root to diff. -0.000012 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.748243566273231
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.2202 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.6473 %
Double Excitation Contribution : 17.3527 %
||T1||/||T2|| : 2.1824
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 | | 0.904383 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.385171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.181821
Printed all double excitations greater than 0.083313
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4601 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.8467 %
Double Excitation Contribution : 86.1533 %
||T1||/||T2|| : 0.4009
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 | | -0.086707 |
| 5 6 | 1 1 | 52 | | 0.353805 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | -0.892992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.074422
Printed all double excitations greater than 0.185638
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.081592
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.083642 2.276014
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.083642
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.083634 2.275807
Converged root to diff. 0.000008 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -199.232755927022680
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.2758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.2699 %
Double Excitation Contribution : 16.7301 %
||T1||/||T2|| : 2.2310
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 | | 0.907811 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.377334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.182505
Printed all double excitations greater than 0.081805
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.904712
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0527804342 1.4362286737
2 0.4824335015 13.1276833642
3 0.8968173667 24.4036419315
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.263609872724260
@@ 2 2 -198.833956805454847
@@ 2 3 -198.419572940220604
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.4362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2884 %
Double Excitation Contribution (+/-): 0.1596 % / 3.5520 %
||T1||/||T2|| : 5.0934
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 | | 0.974273 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.167014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.196253
Printed all double excitations greater than 0.038531
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1277 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.4058 %
Double Excitation Contribution (+/-): 2.2871 % / 70.3071 %
||T1||/||T2|| : 0.6144
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 | | -0.149831 |
| 5 6 | 1 1 | 52 | | 0.485421 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | 0.813429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.104701
Printed all double excitations greater than 0.170404
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.4036 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0816 %
Double Excitation Contribution (+/-): 0.3469 % / 3.5716 %
||T1||/||T2|| : 4.9518
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 | | 0.756902 |
| 5 6 | 2 1 | 53 | | 0.613508 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 6 3 2 | 17 73 | (-) 4913 | 0.048209 |
| 6 5 5 5 | 7 5 1 2 | 44 72 | (-) 4872 | 0.110480 |
| 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.067203 |
| 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | -0.061938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.196042
Printed all double excitations greater than 0.039590
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= 0.896817
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.052804 1.436872
2 0.482742 13.136065
3 0.896835 24.404133
Converged root to diff. -0.000018 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -198.419554889779079
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.4369 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2917 %
Double Excitation Contribution (+/-): 0.1596 % / 3.5487 %
||T1||/||T2|| : 5.0957
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 | | 0.974291 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.166918 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.196257
Printed all double excitations greater than 0.038514
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.4032 %
Double Excitation Contribution (+/-): 2.2878 % / 70.3090 %
||T1||/||T2|| : 0.6144
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 | | -0.149935 |
| 5 6 | 1 1 | 52 | | 0.485346 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | 0.813411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.104696
Printed all double excitations greater than 0.170408
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.4041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0840 %
Double Excitation Contribution (+/-): 0.3466 % / 3.5694 %
||T1||/||T2|| : 4.9534
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 | | 0.756936 |
| 5 6 | 2 1 | 53 | | 0.613488 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 6 3 2 | 17 73 | (-) 4913 | 0.048187 |
| 6 5 5 5 | 7 5 1 2 | 44 72 | (-) 4872 | 0.110445 |
| 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.067186 |
| 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | -0.061911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.196045
Printed all double excitations greater than 0.039578
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= 0.482742
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.054267 1.476670
2 0.496945 13.522570
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= 0.496945
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.054222 1.475445
2 0.496513 13.510801
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= 0.496513
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.054222 1.475464
2 0.496525 13.511145
Converged root to diff. -0.000013 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.819864848478773
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.4755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4401 %
Double Excitation Contribution (+/-): 0.1592 % / 3.4007 %
||T1||/||T2|| : 5.2049
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 | | 0.975071 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.162814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.196408
Printed all double excitations greater than 0.037735
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.2256 %
Double Excitation Contribution (+/-): 2.3112 % / 70.4632 %
||T1||/||T2|| : 0.6116
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 | | -0.154589 |
| 5 6 | 1 1 | 52 | | 0.481128 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | 0.813078 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.104356
Printed all double excitations greater than 0.170616
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.054222
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.055582 1.512469
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.055582
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.055582 1.512457
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 -199.260808541701863
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.5125 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5628 %
Double Excitation Contribution (+/-): 0.1589 % / 3.2784 %
||T1||/||T2|| : 5.3003
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 | | 0.975716 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.159343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.196533
Printed all double excitations greater than 0.037080
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.951693
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0796936737 2.1685751748
2 0.5553277734 15.1112374049
3 0.9464713123 25.7547945240
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.236696633199642
@@ 3 2 -198.761062533505481
@@ 3 3 -198.369918994574874
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.9984 %
Double Excitation Contribution : 18.0016 %
||T1||/||T2|| : 2.1343
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 | | 0.900797 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.393174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.181106
Printed all double excitations greater than 0.084856
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.0720 %
Double Excitation Contribution : 85.9280 %
||T1||/||T2|| : 0.4047
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 | | -0.084647 |
| 5 7 | 1 1 | 55 | | 0.357904 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | -0.892966 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.075025
Printed all double excitations greater than 0.185395
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.7548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.3064 %
Double Excitation Contribution : 11.6936 %
||T1||/||T2|| : 2.7480
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 | | 0.775788 |
| 5 7 | 2 1 | 56 | | 0.526809 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.135528 |
| 5 5 7 5 | 3 9 1 2 | 57 76 | 5157 | 0.096137 |
| 7 5 1 1 | 7 7 1 3 | 7 35 | 11703 | 0.107185 |
| 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.164142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.187943
Printed all double excitations greater than 0.068392
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= 0.946471
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.079722 2.169349
2 0.555523 15.116549
3 0.946481 25.755066
Converged root to diff. -0.000010 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -198.369909028826385
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.0085 %
Double Excitation Contribution : 17.9915 %
||T1||/||T2|| : 2.1350
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 | | 0.900852 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.393051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.181117
Printed all double excitations greater than 0.084833
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.0685 %
Double Excitation Contribution : 85.9315 %
||T1||/||T2|| : 0.4046
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 | | -0.084680 |
| 5 7 | 1 1 | 55 | | 0.357843 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | -0.892970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.075016
Printed all double excitations greater than 0.185398
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.7551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.3270 %
Double Excitation Contribution : 11.6730 %
||T1||/||T2|| : 2.7508
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 | | 0.775867 |
| 5 7 | 2 1 | 56 | | 0.526890 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.135277 |
| 5 5 7 5 | 3 9 1 2 | 57 76 | 5157 | 0.096028 |
| 7 5 1 1 | 7 7 1 3 | 7 35 | 11703 | 0.107015 |
| 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.164009 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.187965
Printed all double excitations greater than 0.068331
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= 0.555523
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.081651 2.221831
2 0.568520 15.470220
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= 0.568520
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.081590 2.220187
2 0.568135 15.459740
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= 0.568135
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.081592 2.220234
2 0.568147 15.460059
Converged root to diff. -0.000012 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.748243566273231
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.2202 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.6473 %
Double Excitation Contribution : 17.3527 %
||T1||/||T2|| : 2.1824
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 | | 0.904383 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.385171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.181821
Printed all double excitations greater than 0.083313
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4601 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.8467 %
Double Excitation Contribution : 86.1533 %
||T1||/||T2|| : 0.4009
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 | | -0.086707 |
| 5 7 | 1 1 | 55 | | 0.353805 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | -0.892992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.074422
Printed all double excitations greater than 0.185638
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.081592
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.083642 2.276014
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.083642
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.083634 2.275807
Converged root to diff. 0.000008 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -199.232755927022680
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.2758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.2699 %
Double Excitation Contribution : 16.7301 %
||T1||/||T2|| : 2.2310
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 | | 0.907811 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.377334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.182505
Printed all double excitations greater than 0.081805
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.904712
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0527804342 1.4362286737
2 0.4824335015 13.1276833642
3 0.8968173667 24.4036419315
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.263609872724260
@@ 3 2 -198.833956805454847
@@ 3 3 -198.419572940220604
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.4362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2884 %
Double Excitation Contribution (+/-): 0.1596 % / 3.5520 %
||T1||/||T2|| : 5.0934
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 | | 0.974273 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.167014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.196253
Printed all double excitations greater than 0.038531
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1277 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.4058 %
Double Excitation Contribution (+/-): 2.2871 % / 70.3071 %
||T1||/||T2|| : 0.6144
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 | | -0.149831 |
| 5 7 | 1 1 | 55 | | 0.485421 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | 0.813429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.104701
Printed all double excitations greater than 0.170404
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.4036 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0816 %
Double Excitation Contribution (+/-): 0.3469 % / 3.5716 %
||T1||/||T2|| : 4.9518
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 | | 0.756902 |
| 5 7 | 2 1 | 56 | | 0.613508 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 6 10 1 2 | 30 77 | (-) 5198 | 0.048209 |
| 5 5 7 5 | 3 9 1 2 | 57 76 | (-) 5157 | 0.110480 |
| 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.067203 |
| 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | -0.061938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.196042
Printed all double excitations greater than 0.039590
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= 0.896817
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.052804 1.436872
2 0.482742 13.136065
3 0.896835 24.404133
Converged root to diff. -0.000018 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -198.419554889779079
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.4369 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2917 %
Double Excitation Contribution (+/-): 0.1596 % / 3.5487 %
||T1||/||T2|| : 5.0957
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 | | 0.974291 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.166918 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.196257
Printed all double excitations greater than 0.038514
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.4032 %
Double Excitation Contribution (+/-): 2.2878 % / 70.3090 %
||T1||/||T2|| : 0.6144
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 | | -0.149935 |
| 5 7 | 1 1 | 55 | | 0.485346 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | 0.813411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.104696
Printed all double excitations greater than 0.170408
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.4041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0840 %
Double Excitation Contribution (+/-): 0.3466 % / 3.5694 %
||T1||/||T2|| : 4.9534
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 | | 0.756936 |
| 5 7 | 2 1 | 56 | | 0.613488 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 6 10 1 2 | 30 77 | (-) 5198 | 0.048187 |
| 5 5 7 5 | 3 9 1 2 | 57 76 | (-) 5157 | 0.110445 |
| 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.067186 |
| 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | -0.061911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.196045
Printed all double excitations greater than 0.039578
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= 0.482742
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.054267 1.476670
2 0.496945 13.522570
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= 0.496945
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.054222 1.475445
2 0.496513 13.510801
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= 0.496513
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.054222 1.475464
2 0.496525 13.511145
Converged root to diff. -0.000013 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.819864848478773
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.4755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4401 %
Double Excitation Contribution (+/-): 0.1592 % / 3.4007 %
||T1||/||T2|| : 5.2049
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 | | 0.975071 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.162814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.196408
Printed all double excitations greater than 0.037735
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.2256 %
Double Excitation Contribution (+/-): 2.3112 % / 70.4632 %
||T1||/||T2|| : 0.6116
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 | | -0.154589 |
| 5 7 | 1 1 | 55 | | 0.481128 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | 0.813078 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.104356
Printed all double excitations greater than 0.170616
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.054222
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.055582 1.512469
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.055582
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.055582 1.512457
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 -199.260808541701863
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.5125 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5628 %
Double Excitation Contribution (+/-): 0.1589 % / 3.2784 %
||T1||/||T2|| : 5.3003
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 | | 0.975716 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.159343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.196533
Printed all double excitations greater than 0.037080
*******************************************************************************
--------------------------
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= 1.058612
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1615157695 4.3950676598
2 0.5368394034 14.6081432647
3 1.0071628029 27.4062939904
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -199.154874537421904
@@ 4 2 -198.779550903530406
@@ 4 3 -198.309227504068900
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0273 %
Double Excitation Contribution : 99.9727 %
||T1||/||T2|| : 0.0165
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 | | -0.006365 |
| 3 2 | 1 1 | 10 | | -0.006365 |
| 6 7 | 1 1 | 37 | | 0.008402 |
| 6 7 | 5 1 | 41 | | -0.003360 |
| 7 6 | 1 1 | 30 | | 0.008402 |
| 7 6 | 5 1 | 34 | | -0.003360 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | 0.837691 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.528431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.003307
Printed all double excitations greater than 0.199973
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6081 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0592 %
Double Excitation Contribution : 99.9408 %
||T1||/||T2|| : 0.0243
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 | | -0.013923 |
| 3 2 | 1 1 | 10 | | -0.013923 |
| 6 7 | 1 1 | 37 | | -0.007873 |
| 7 6 | 1 1 | 30 | | -0.007873 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.522809 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.830953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.004867
Printed all double excitations greater than 0.199941
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.4063 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2145 %
Double Excitation Contribution : 99.7855 %
||T1||/||T2|| : 0.0464
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 | | 0.029858 |
| 3 2 | 1 1 | 10 | | -0.029859 |
| 6 7 | 1 1 | 37 | | 0.012668 |
| 7 6 | 1 1 | 30 | | -0.012668 |
+-----------------------------------------------------------------------------+
| 8 1 6 2 | 1 4 1 1 | 52 25 | 1684 | 0.474403 |
| 4 5 2 6 | 1 4 1 1 | 22 55 | 3694 | -0.474403 |
| 4 5 6 2 | 1 4 1 1 | 53 25 | 10394 | 0.500549 |
| 8 1 2 6 | 1 4 1 1 | 22 56 | 12471 | -0.500549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.009263
Printed all double excitations greater than 0.199785
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= 1.007163
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.163279 4.443039
2 0.541630 14.738495
3 1.008840 27.451938
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= 1.008840
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.163222 4.441497
2 0.541477 14.734342
3 1.008786 27.450473
Converged root to diff. 0.000054 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -198.307603960923814
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0276 %
Double Excitation Contribution : 99.9724 %
||T1||/||T2|| : 0.0166
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 | | -0.006403 |
| 3 2 | 1 1 | 10 | | -0.006403 |
| 6 7 | 1 1 | 37 | | 0.008447 |
| 6 7 | 5 1 | 41 | | -0.003358 |
| 7 6 | 1 1 | 30 | | 0.008447 |
| 7 6 | 5 1 | 34 | | -0.003358 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | 0.836669 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.530000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.003322
Printed all double excitations greater than 0.199972
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0614 %
Double Excitation Contribution : 99.9386 %
||T1||/||T2|| : 0.0248
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 | | -0.014189 |
| 3 2 | 1 1 | 10 | | -0.014189 |
| 6 7 | 1 1 | 37 | | -0.008072 |
| 7 6 | 1 1 | 30 | | -0.008072 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.524074 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.829688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.004956
Printed all double excitations greater than 0.199939
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.4505 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2330 %
Double Excitation Contribution : 99.7670 %
||T1||/||T2|| : 0.0483
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 | | 0.031163 |
| 3 2 | 1 1 | 10 | | -0.031163 |
| 6 7 | 1 1 | 37 | | 0.013171 |
| 7 6 | 1 1 | 30 | | -0.013171 |
+-----------------------------------------------------------------------------+
| 8 1 6 2 | 1 4 1 1 | 52 25 | 1684 | 0.474688 |
| 4 5 2 6 | 1 4 1 1 | 22 55 | 3694 | -0.474688 |
| 4 5 6 2 | 1 4 1 1 | 53 25 | 10394 | 0.500130 |
| 8 1 2 6 | 1 4 1 1 | 22 56 | 12471 | -0.500130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.009655
Printed all double excitations greater than 0.199767
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= 0.541477
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.177259 4.823472
2 0.577120 15.704230
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= 0.577120
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.176297 4.797279
2 0.574809 15.641360
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= 0.574809
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.176360 4.798990
2 0.574961 15.645483
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= 0.574961
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.176356 4.798878
2 0.574951 15.645211
Converged root to diff. 0.000010 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.741439360309244
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0296 %
Double Excitation Contribution : 99.9704 %
||T1||/||T2|| : 0.0172
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 | | -0.006742 |
| 3 2 | 1 1 | 10 | | -0.006742 |
| 6 7 | 1 1 | 37 | | 0.008762 |
| 7 6 | 1 1 | 30 | | 0.008762 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | 0.829902 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.540191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.003440
Printed all double excitations greater than 0.199970
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0790 %
Double Excitation Contribution : 99.9210 %
||T1||/||T2|| : 0.0281
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 | | -0.016161 |
| 3 2 | 1 1 | 10 | | -0.016161 |
| 6 7 | 1 1 | 37 | | -0.009540 |
| 7 6 | 1 1 | 30 | | -0.009540 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.532043 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.821141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.005620
Printed all double excitations greater than 0.199921
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.176356
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.186316 5.069919
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.186316
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.186087 5.063672
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.186087
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.186092 5.063817
Converged root to diff. -0.000005 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -199.130298458623656
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0309 %
Double Excitation Contribution : 99.9691 %
||T1||/||T2|| : 0.0176
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.006963 |
| 3 2 | 1 1 | 10 | | -0.006963 |
| 6 7 | 1 1 | 37 | | 0.008974 |
| 7 6 | 1 1 | 30 | | 0.008974 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | 0.825882 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.546112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.003518
Printed all double excitations greater than 0.199969
*******************************************************************************
--------------------------
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= 1.025144
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1528340616 4.1588263705
2 0.4545880795 12.3699708881
3 0.9966572057 27.1204221495
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -199.163556245325708
@@ 4 2 -198.861802227437863
@@ 4 3 -198.319733101238910
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1588 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1046 %
Double Excitation Contribution (+/-): 0.0687 % / 99.8267 %
||T1||/||T2|| : 0.0324
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.011260 |
| 3 2 | 1 1 | 10 | | -0.011260 |
| 6 7 | 1 1 | 37 | | -0.017096 |
| 6 7 | 5 1 | 41 | | 0.006978 |
| 7 6 | 1 1 | 30 | | 0.017096 |
| 7 6 | 5 1 | 34 | | -0.006978 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.875186 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.461578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.006468
Printed all double excitations greater than 0.199895
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1868 %
Double Excitation Contribution (+/-): 0.0846 % / 99.7286 %
||T1||/||T2|| : 0.0433
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 | | 0.025520 |
| 3 2 | 1 1 | 10 | | -0.025520 |
| 6 7 | 1 1 | 37 | | 0.011642 |
| 7 6 | 1 1 | 30 | | -0.011641 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.455606 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.869330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.008644
Printed all double excitations greater than 0.199813
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.1204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1523 %
Double Excitation Contribution (+/-): 33.3029 % / 66.5448 %
||T1||/||T2|| : 0.0391
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 | | -0.025948 |
| 3 2 | 1 1 | 10 | | -0.025902 |
+-----------------------------------------------------------------------------+
| 8 1 6 2 | 1 4 1 1 | 52 25 | (+) 1684 | -0.401229 |
| 8 1 6 2 | 1 4 1 1 | 52 25 | (-) 1684 | -0.356766 |
| 4 5 2 6 | 1 4 1 1 | 22 55 | (+) 3694 | -0.401223 |
| 4 5 2 6 | 1 4 1 1 | 22 55 | (-) 3694 | 0.357039 |
| 4 5 6 2 | 1 4 1 1 | 53 25 | (-) 10394 | -0.396705 |
| 8 1 2 6 | 1 4 1 1 | 22 56 | (-) 12471 | 0.396407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9448
Printed all single excitations greater than 0.007805
Printed all double excitations greater than 0.199848
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.996657
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.153905 4.187973
2 0.457241 12.442168
3 0.997608 27.146296
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.997608
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.153870 4.187011
2 0.457154 12.439785
3 0.997577 27.145441
Converged root to diff. 0.000031 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -198.318813678576532
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1052 %
Double Excitation Contribution (+/-): 0.0687 % / 99.8261 %
||T1||/||T2|| : 0.0325
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 | | 0.011308 |
| 3 2 | 1 1 | 10 | | -0.011308 |
| 6 7 | 1 1 | 37 | | -0.017153 |
| 6 7 | 5 1 | 41 | | 0.006973 |
| 7 6 | 1 1 | 30 | | 0.017152 |
| 7 6 | 5 1 | 34 | | -0.006973 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.874285 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.463241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.006487
Printed all double excitations greater than 0.199895
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1906 %
Double Excitation Contribution (+/-): 0.0846 % / 99.7249 %
||T1||/||T2|| : 0.0437
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 | | 0.025776 |
| 3 2 | 1 1 | 10 | | -0.025776 |
| 6 7 | 1 1 | 37 | | 0.011854 |
| 7 6 | 1 1 | 30 | | -0.011854 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.457100 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.868287 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.008730
Printed all double excitations greater than 0.199809
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.1454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1584 %
Double Excitation Contribution (+/-): 33.2326 % / 66.6091 %
||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 | | -0.026523 |
| 3 2 | 1 1 | 10 | | -0.026495 |
+-----------------------------------------------------------------------------+
| 8 1 6 2 | 1 4 1 1 | 52 25 | (+) 1684 | -0.400793 |
| 8 1 6 2 | 1 4 1 1 | 52 25 | (-) 1684 | -0.357194 |
| 4 5 2 6 | 1 4 1 1 | 22 55 | (+) 3694 | -0.400776 |
| 4 5 2 6 | 1 4 1 1 | 22 55 | (-) 3694 | 0.357644 |
| 4 5 6 2 | 1 4 1 1 | 53 25 | (-) 10394 | -0.396970 |
| 8 1 2 6 | 1 4 1 1 | 22 56 | (-) 12471 | 0.396480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9450
Printed all single excitations greater than 0.007960
Printed all double excitations greater than 0.199842
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= 0.457154
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.171152 4.657272
2 0.497867 13.547655
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= 0.497867
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.170015 4.626350
2 0.495313 13.478160
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= 0.495313
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.170087 4.628303
2 0.495475 13.482570
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= 0.495475
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.170082 4.628179
2 0.495465 13.482289
Converged root to diff. 0.000010 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.820925281135629
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1142 %
Double Excitation Contribution (+/-): 0.0674 % / 99.8184 %
||T1||/||T2|| : 0.0338
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 | | 0.012070 |
| 3 2 | 1 1 | 10 | | -0.012070 |
| 6 7 | 1 1 | 37 | | -0.017922 |
| 6 7 | 5 1 | 41 | | 0.006922 |
| 7 6 | 1 1 | 30 | | 0.017922 |
| 7 6 | 5 1 | 34 | | -0.006922 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.862086 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.485022 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.006760
Printed all double excitations greater than 0.199886
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2507 %
Double Excitation Contribution (+/-): 0.0848 % / 99.6645 %
||T1||/||T2|| : 0.0501
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 | | 0.029555 |
| 3 2 | 1 1 | 10 | | -0.029555 |
| 6 7 | 1 1 | 37 | | 0.014935 |
| 7 6 | 1 1 | 30 | | -0.014935 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.476273 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.853912 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.010013
Printed all double excitations greater than 0.199749
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.170082
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.178588 4.859633
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.178588
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.178381 4.853984
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.178381
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.178386 4.854122
Converged root to diff. -0.000005 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -199.138004595697907
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1186 %
Double Excitation Contribution (+/-): 0.0669 % / 99.8145 %
||T1||/||T2|| : 0.0345
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 | | 0.012423 |
| 3 2 | 1 1 | 10 | | -0.012423 |
| 6 7 | 1 1 | 37 | | -0.018281 |
| 6 7 | 5 1 | 41 | | 0.006903 |
| 7 6 | 1 1 | 30 | | 0.018281 |
| 7 6 | 5 1 | 34 | | -0.006903 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.856990 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.493749 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.006888
Printed all double excitations greater than 0.199881
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20313
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.827656
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4524206966 12.3109933996
2 0.5377880278 14.6339566473
3 0.6145598173 16.7230233086
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.863969610325285
@@ 5 2 -198.778602279147549
@@ 5 3 -198.701830489621386
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.3654 %
Double Excitation Contribution : 11.6346 %
||T1||/||T2|| : 2.7559
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 | | 0.905759 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.103550 |
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.194119 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.194119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.188006
Printed all double excitations greater than 0.068219
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0676 %
Double Excitation Contribution : 99.9324 %
||T1||/||T2|| : 0.0260
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 | | -0.014078 |
| 3 7 | 1 1 | 90 | | 0.014078 |
| 6 2 | 1 1 | 43 | | -0.009913 |
| 7 3 | 1 1 | 50 | | 0.009913 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | -0.692575 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.692575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.005201
Printed all double excitations greater than 0.199932
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7230 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.3807 %
Double Excitation Contribution : 91.6193 %
||T1||/||T2|| : 0.3024
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 15 | | 0.137416 |
| 5 1 | 1 3 | 29 | | 0.248778 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | -0.649289 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | -0.649289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.057899
Printed all double excitations greater than 0.191436
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= 0.614560
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.456964 12.434630
2 0.553791 15.069416
3 0.627975 17.088062
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= 0.627975
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.456704 12.427537
2 0.552855 15.043954
3 0.627189 17.066668
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= 0.627189
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.456718 12.427924
2 0.552911 15.045462
3 0.627235 17.067932
Converged root to diff. -0.000046 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -198.689155325111642
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0004 %
Double Excitation Contribution : 10.9996 %
||T1||/||T2|| : 2.8445
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 | | 0.907727 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.105684 |
| 3 1 7 1 | 7 2 1 3 | 96 28 | 2688 | 0.067037 |
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.184600 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.184600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9528
Printed all single excitations greater than 0.188680
Printed all double excitations greater than 0.066331
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0455 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0761 %
Double Excitation Contribution : 99.9239 %
||T1||/||T2|| : 0.0276
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 | | -0.015120 |
| 3 7 | 1 1 | 90 | | 0.015120 |
| 6 2 | 1 1 | 43 | | -0.010453 |
| 7 3 | 1 1 | 50 | | 0.010453 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | -0.691652 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.691652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.005517
Printed all double excitations greater than 0.199924
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0679 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.6422 %
Double Excitation Contribution : 92.3578 %
||T1||/||T2|| : 0.2877
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 15 | | 0.141010 |
| 5 1 | 1 3 | 29 | | 0.231993 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | -0.651339 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | -0.651339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.055289
Printed all double excitations greater than 0.192206
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= 0.552911
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.458120 12.466079
2 0.557980 15.183396
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= 0.557980
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.458028 12.463563
2 0.557642 15.174210
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= 0.557642
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.458033 12.463720
2 0.557665 15.174827
Converged root to diff. -0.000023 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.758725671233719
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1840 %
Double Excitation Contribution : 10.8160 %
||T1||/||T2|| : 2.8715
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 | | 0.908265 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.106305 |
| 3 1 7 1 | 7 2 1 3 | 96 28 | 2688 | 0.067520 |
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.181754 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.181754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.188875
Printed all double excitations greater than 0.065775
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0789 %
Double Excitation Contribution : 99.9211 %
||T1||/||T2|| : 0.0281
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 | | -0.015452 |
| 3 7 | 1 1 | 90 | | 0.015452 |
| 6 2 | 1 1 | 43 | | -0.010631 |
| 7 3 | 1 1 | 50 | | 0.010631 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | -0.691352 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.691352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.005619
Printed all double excitations greater than 0.199921
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.458033
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.459783 12.511333
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.459783
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.459756 12.510588
Converged root to diff. 0.000027 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -198.856634654750707
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5106 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4152 %
Double Excitation Contribution : 10.5848 %
||T1||/||T2|| : 2.9065
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 | | 0.908898 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.107082 |
| 3 1 7 1 | 7 2 1 3 | 96 28 | 2688 | 0.068181 |
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.178082 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.178082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9516
Printed all single excitations greater than 0.189119
Printed all double excitations greater than 0.065068
*******************************************************************************
--------------------------
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= 0.331353
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1178026069 3.2055719973
2 0.1989431305 5.4135179593
3 0.2005135888 5.4562523054
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -199.198587700020880
@@ 5 2 -199.117447176448252
@@ 5 3 -199.115876718077232
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4463 %
Double Excitation Contribution (+/-): 0.1083 % / 0.4454 %
||T1||/||T2|| : 13.4012
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 | | 0.988741 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | 0.003495 |
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.009656 |
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | -0.009640 |
| 5 1 1 1 | 1 2 2 2 | 15 15 | (-) 1359 | 0.012220 |
| 5 1 1 1 | 3 2 2 2 | 17 15 | (-) 1361 | 0.006454 |
| 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | -0.003578 |
| 5 1 1 1 | 8 2 2 2 | 22 15 | (-) 1366 | -0.005046 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.008467 |
| 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.008467 |
| 5 1 1 1 | 14 3 1 2 | 14 16 | (-) 1454 | -0.003412 |
| 5 1 1 1 | 12 4 1 2 | 12 17 | (-) 1548 | -0.003408 |
| 5 1 1 1 | 1 3 1 3 | 1 29 | (-) 2689 | 0.011335 |
| 5 1 1 1 | 12 3 1 3 | 12 29 | (-) 2700 | -0.003068 |
| 5 1 1 1 | 5 3 2 3 | 19 29 | (-) 2707 | -0.003068 |
| 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.009459 |
| 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.004132 |
| 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.005589 |
| 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.005589 |
| 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.007633 |
| 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.004777 |
| 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | -0.003458 |
| 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | -0.003458 |
| 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | -0.011624 |
| 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.011963 |
| 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | -0.004349 |
| 5 1 1 1 | 6 9 1 3 | 6 35 | (-) 3270 | 0.003039 |
| 5 1 1 1 | 13 9 1 3 | 13 35 | (-) 3277 | 0.003039 |
| 5 1 1 1 | 2 13 3 3 | 30 39 | (-) 3678 | -0.003187 |
| 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.004793 |
| 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.003724 |
| 7 1 3 1 | 4 3 1 2 | 53 16 | (-) 1493 | -0.003489 |
| 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.004257 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.004544 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.005659 |
| 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | 0.003247 |
| 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | -0.003772 |
| 7 1 3 1 | 2 7 1 3 | 51 33 | (+) 3123 | -0.003172 |
| 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | 0.004151 |
| 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.007572 |
| 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | 0.004151 |
| 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.007572 |
| 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.004257 |
| 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.003793 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.004544 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.005659 |
| 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | 0.003247 |
| 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | -0.003772 |
| 1 1 5 1 | 2 7 1 3 | 58 33 | (+) 3130 | -0.003172 |
| 2 1 6 1 | 2 2 1 3 | 84 28 | (+) 2676 | 0.004619 |
| 3 1 7 1 | 7 2 1 3 | 96 28 | (-) 2688 | 0.011789 |
| 3 1 7 1 | 7 3 1 3 | 96 29 | (-) 2784 | -0.003554 |
| 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | 0.006008 |
| 1 2 5 2 | 13 3 2 1 | 82 42 | (+) 4018 | -0.004621 |
| 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | -0.006014 |
| 2 2 6 2 | 1 3 1 1 | 83 42 | (-) 4019 | -0.003138 |
| 2 2 6 2 | 4 3 1 1 | 86 42 | (-) 4022 | -0.003317 |
| 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | 0.006008 |
| 1 3 5 3 | 6 3 2 1 | 75 49 | (+) 4683 | -0.004621 |
| 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | -0.006014 |
| 1 3 5 3 | 7 3 2 1 | 76 49 | (-) 4684 | -0.003138 |
| 1 3 5 3 | 10 3 2 1 | 79 49 | (-) 4687 | -0.003317 |
| 7 5 3 5 | 6 2 1 2 | 55 69 | (-) 6583 | -0.004986 |
| 7 5 3 5 | 7 2 1 2 | 56 69 | (-) 6584 | -0.003294 |
| 7 5 3 5 | 2 6 1 2 | 51 73 | (-) 6963 | -0.003293 |
| 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | -0.003156 |
| 3 5 7 5 | 5 3 1 2 | 94 70 | (-) 6718 | -0.003198 |
| 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | -0.005807 |
| 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | -0.007608 |
| 5 6 1 6 | 14 2 3 1 | 42 83 | (+) 7914 | 0.003803 |
| 5 6 1 6 | 12 3 3 1 | 40 84 | (-) 8008 | -0.003105 |
| 6 6 2 6 | 1 1 1 1 | 43 82 | (+) 7819 | -0.004157 |
| 6 6 2 6 | 1 1 1 1 | 43 82 | (-) 7819 | -0.005306 |
| 6 6 2 6 | 4 1 1 1 | 46 82 | (+) 7822 | -0.003239 |
| 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | -0.003978 |
| 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.005225 |
| 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.007911 |
| 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | -0.005807 |
| 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | -0.007608 |
| 5 7 1 7 | 8 1 3 1 | 36 89 | (+) 8484 | -0.004157 |
| 5 7 1 7 | 8 1 3 1 | 36 89 | (-) 8484 | -0.005306 |
| 5 7 1 7 | 11 1 3 1 | 39 89 | (+) 8487 | -0.003239 |
| 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | -0.003978 |
| 5 7 1 7 | 7 2 3 1 | 35 90 | (+) 8579 | 0.003803 |
| 5 7 1 7 | 5 3 3 1 | 33 91 | (-) 8673 | -0.003105 |
| 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.005225 |
| 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.007911 |
| 5 2 2 1 | 4 2 1 3 | 25 16 | (-) 10165 | -0.003297 |
| 5 2 2 1 | 14 2 1 3 | 35 16 | (-) 10175 | 0.003297 |
| 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.008073 |
| 2 2 5 1 | 7 5 2 3 | 52 19 | (-) 10396 | 0.003188 |
| 1 2 6 1 | 3 2 1 3 | 55 16 | (-) 10195 | 0.003239 |
| 4 2 7 1 | 1 2 1 3 | 66 16 | (-) 10206 | 0.003239 |
| 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.004685 |
| 6 1 1 2 | 2 1 2 1 | 9 22 | (-) 10557 | -0.004112 |
| 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.009118 |
| 6 1 1 2 | 4 1 3 1 | 18 22 | (-) 10566 | -0.003280 |
| 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.004296 |
| 6 1 1 2 | 2 5 3 1 | 16 26 | (+) 10836 | 0.003404 |
| 2 1 5 2 | 1 1 2 1 | 46 22 | (-) 10594 | -0.003785 |
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.013574 |
| 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.003776 |
| 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.003687 |
| 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.004104 |
| 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.003524 |
| 8 3 2 1 | 1 2 1 3 | 22 16 | (-) 14786 | 0.003297 |
| 5 3 3 1 | 4 2 1 3 | 28 16 | (-) 14792 | 0.003297 |
| 3 3 5 1 | 7 2 2 3 | 52 16 | (-) 14816 | 0.003239 |
| 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.008073 |
| 4 3 6 1 | 3 5 1 3 | 55 19 | (-) 15023 | 0.003188 |
| 1 3 7 1 | 3 2 1 3 | 58 16 | (-) 14822 | -0.003239 |
| 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.004685 |
| 7 1 1 3 | 2 1 2 1 | 9 25 | (-) 15385 | -0.004112 |
| 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.009118 |
| 7 1 1 3 | 4 1 3 1 | 18 25 | (-) 15394 | -0.003280 |
| 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.004296 |
| 7 1 1 3 | 2 5 3 1 | 16 29 | (+) 15664 | 0.003404 |
| 3 1 5 3 | 1 1 2 1 | 46 25 | (-) 15422 | -0.003785 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.013574 |
| 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.003776 |
| 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.003687 |
| 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.004104 |
| 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.003524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.199445
Printed all double excitations greater than 0.002977
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1339 %
Double Excitation Contribution (+/-): 0.0650 % / 99.8011 %
||T1||/||T2|| : 0.0366
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 | | -0.019211 |
| 3 7 | 1 1 | 90 | | 0.019211 |
| 6 2 | 1 1 | 43 | | 0.013929 |
| 7 3 | 1 1 | 50 | | -0.013929 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.699948 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | 0.699948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.007318
Printed all double excitations greater than 0.199866
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.4563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6921 %
Double Excitation Contribution (+/-): 0.0649 % / 99.2430 %
||T1||/||T2|| : 0.0835
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 | | 0.018588 |
| 3 7 | 1 1 | 90 | | 0.018588 |
| 5 1 | 1 3 | 29 | | 0.073788 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | 0.697947 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | 0.697947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.016639
Printed all double excitations greater than 0.199307
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= 0.200514
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117969 3.210108
2 0.201863 5.492962
3 0.203421 5.535360
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= 0.203421
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117966 3.210028
2 0.201801 5.491275
3 0.203359 5.533681
Converged root to diff. 0.000062 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -199.113031256739959
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4495 %
Double Excitation Contribution (+/-): 0.1082 % / 0.4423 %
||T1||/||T2|| : 13.4408
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 | | 0.988751 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | 0.003495 |
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.009638 |
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | -0.009622 |
| 5 1 1 1 | 1 2 2 2 | 15 15 | (-) 1359 | 0.012207 |
| 5 1 1 1 | 3 2 2 2 | 17 15 | (-) 1361 | 0.006450 |
| 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | -0.003575 |
| 5 1 1 1 | 8 2 2 2 | 22 15 | (-) 1366 | -0.005044 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.008467 |
| 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.008467 |
| 5 1 1 1 | 14 3 1 2 | 14 16 | (-) 1454 | -0.003411 |
| 5 1 1 1 | 12 4 1 2 | 12 17 | (-) 1548 | -0.003413 |
| 5 1 1 1 | 1 3 1 3 | 1 29 | (-) 2689 | 0.011324 |
| 5 1 1 1 | 12 3 1 3 | 12 29 | (-) 2700 | -0.003034 |
| 5 1 1 1 | 5 3 2 3 | 19 29 | (-) 2707 | -0.003034 |
| 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.009436 |
| 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.004122 |
| 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.005579 |
| 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.005579 |
| 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.007627 |
| 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.004773 |
| 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | -0.003454 |
| 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | -0.003454 |
| 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | -0.011604 |
| 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.011955 |
| 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | -0.004347 |
| 5 1 1 1 | 6 9 1 3 | 6 35 | (-) 3270 | 0.003039 |
| 5 1 1 1 | 13 9 1 3 | 13 35 | (-) 3277 | 0.003039 |
| 5 1 1 1 | 2 13 3 3 | 30 39 | (-) 3678 | -0.003186 |
| 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.004785 |
| 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.003719 |
| 7 1 3 1 | 4 3 1 2 | 53 16 | (-) 1493 | -0.003486 |
| 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.004246 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.004536 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.005650 |
| 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | 0.003243 |
| 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | -0.003768 |
| 7 1 3 1 | 2 7 1 3 | 51 33 | (+) 3123 | -0.003171 |
| 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | 0.004153 |
| 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.007564 |
| 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | 0.004153 |
| 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.007564 |
| 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.004246 |
| 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.003789 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.004536 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.005650 |
| 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | 0.003243 |
| 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | -0.003768 |
| 1 1 5 1 | 2 7 1 3 | 58 33 | (+) 3130 | -0.003171 |
| 2 1 6 1 | 2 2 1 3 | 84 28 | (+) 2676 | 0.004622 |
| 3 1 7 1 | 7 2 1 3 | 96 28 | (-) 2688 | 0.011769 |
| 3 1 7 1 | 7 3 1 3 | 96 29 | (-) 2784 | -0.003554 |
| 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | 0.006014 |
| 1 2 5 2 | 13 3 2 1 | 82 42 | (+) 4018 | -0.004615 |
| 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | -0.006017 |
| 2 2 6 2 | 1 3 1 1 | 83 42 | (-) 4019 | -0.003143 |
| 2 2 6 2 | 4 3 1 1 | 86 42 | (-) 4022 | -0.003320 |
| 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | 0.006014 |
| 1 3 5 3 | 6 3 2 1 | 75 49 | (+) 4683 | -0.004615 |
| 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | -0.006017 |
| 1 3 5 3 | 7 3 2 1 | 76 49 | (-) 4684 | -0.003143 |
| 1 3 5 3 | 10 3 2 1 | 79 49 | (-) 4687 | -0.003320 |
| 7 5 3 5 | 6 2 1 2 | 55 69 | (-) 6583 | -0.004989 |
| 7 5 3 5 | 7 2 1 2 | 56 69 | (-) 6584 | -0.003298 |
| 7 5 3 5 | 2 6 1 2 | 51 73 | (-) 6963 | -0.003294 |
| 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | -0.003158 |
| 3 5 7 5 | 5 3 1 2 | 94 70 | (-) 6718 | -0.003196 |
| 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | -0.005796 |
| 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | -0.007608 |
| 5 6 1 6 | 14 2 3 1 | 42 83 | (+) 7914 | 0.003801 |
| 5 6 1 6 | 12 3 3 1 | 40 84 | (-) 8008 | -0.003105 |
| 6 6 2 6 | 1 1 1 1 | 43 82 | (+) 7819 | -0.004152 |
| 6 6 2 6 | 1 1 1 1 | 43 82 | (-) 7819 | -0.005311 |
| 6 6 2 6 | 4 1 1 1 | 46 82 | (+) 7822 | -0.003238 |
| 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | -0.003982 |
| 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.005220 |
| 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.007899 |
| 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | -0.005796 |
| 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | -0.007608 |
| 5 7 1 7 | 8 1 3 1 | 36 89 | (+) 8484 | -0.004152 |
| 5 7 1 7 | 8 1 3 1 | 36 89 | (-) 8484 | -0.005311 |
| 5 7 1 7 | 11 1 3 1 | 39 89 | (+) 8487 | -0.003238 |
| 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | -0.003982 |
| 5 7 1 7 | 7 2 3 1 | 35 90 | (+) 8579 | 0.003801 |
| 5 7 1 7 | 5 3 3 1 | 33 91 | (-) 8673 | -0.003105 |
| 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.005220 |
| 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.007899 |
| 5 2 2 1 | 4 2 1 3 | 25 16 | (-) 10165 | -0.003296 |
| 5 2 2 1 | 14 2 1 3 | 35 16 | (-) 10175 | 0.003296 |
| 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.008061 |
| 2 2 5 1 | 7 5 2 3 | 52 19 | (-) 10396 | 0.003188 |
| 1 2 6 1 | 3 2 1 3 | 55 16 | (-) 10195 | 0.003238 |
| 4 2 7 1 | 1 2 1 3 | 66 16 | (-) 10206 | 0.003238 |
| 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.004678 |
| 6 1 1 2 | 2 1 2 1 | 9 22 | (-) 10557 | -0.004107 |
| 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.009103 |
| 6 1 1 2 | 4 1 3 1 | 18 22 | (-) 10566 | -0.003279 |
| 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.004289 |
| 6 1 1 2 | 2 5 3 1 | 16 26 | (+) 10836 | 0.003403 |
| 2 1 5 2 | 1 1 2 1 | 46 22 | (-) 10594 | -0.003781 |
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.013124 |
| 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.003725 |
| 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.003674 |
| 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.004104 |
| 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.003525 |
| 8 3 2 1 | 1 2 1 3 | 22 16 | (-) 14786 | 0.003296 |
| 5 3 3 1 | 4 2 1 3 | 28 16 | (-) 14792 | 0.003296 |
| 3 3 5 1 | 7 2 2 3 | 52 16 | (-) 14816 | 0.003238 |
| 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.008061 |
| 4 3 6 1 | 3 5 1 3 | 55 19 | (-) 15023 | 0.003188 |
| 1 3 7 1 | 3 2 1 3 | 58 16 | (-) 14822 | -0.003238 |
| 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.004678 |
| 7 1 1 3 | 2 1 2 1 | 9 25 | (-) 15385 | -0.004107 |
| 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.009103 |
| 7 1 1 3 | 4 1 3 1 | 18 25 | (-) 15394 | -0.003279 |
| 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.004289 |
| 7 1 1 3 | 2 5 3 1 | 16 29 | (+) 15664 | 0.003403 |
| 3 1 5 3 | 1 1 2 1 | 46 25 | (-) 15422 | -0.003781 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.013124 |
| 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.003725 |
| 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.003674 |
| 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.004104 |
| 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.003525 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.199449
Printed all double excitations greater than 0.002968
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1358 %
Double Excitation Contribution (+/-): 0.0648 % / 99.7994 %
||T1||/||T2|| : 0.0369
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | -0.019392 |
| 3 7 | 1 1 | 90 | | 0.019392 |
| 6 2 | 1 1 | 43 | | 0.014027 |
| 7 3 | 1 1 | 50 | | -0.014027 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.699928 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | 0.699928 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.007371
Printed all double excitations greater than 0.199864
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.5337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6619 %
Double Excitation Contribution (+/-): 0.0647 % / 99.2734 %
||T1||/||T2|| : 0.0816
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 | | 0.018800 |
| 3 7 | 1 1 | 90 | | 0.018800 |
| 5 1 | 1 3 | 29 | | 0.071584 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | 0.698041 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | 0.698041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.016271
Printed all double excitations greater than 0.199337
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= 0.201801
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117968 3.210070
2 0.201836 5.492234
Converged root to diff. -0.000035 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -199.114554411048545
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2101 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4495 %
Double Excitation Contribution (+/-): 0.1082 % / 0.4423 %
||T1||/||T2|| : 13.4408
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 | | 0.988751 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | 0.003495 |
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.009638 |
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | -0.009622 |
| 5 1 1 1 | 1 2 2 2 | 15 15 | (-) 1359 | 0.012207 |
| 5 1 1 1 | 3 2 2 2 | 17 15 | (-) 1361 | 0.006450 |
| 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | -0.003575 |
| 5 1 1 1 | 8 2 2 2 | 22 15 | (-) 1366 | -0.005044 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.008467 |
| 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.008467 |
| 5 1 1 1 | 14 3 1 2 | 14 16 | (-) 1454 | -0.003411 |
| 5 1 1 1 | 12 4 1 2 | 12 17 | (-) 1548 | -0.003413 |
| 5 1 1 1 | 1 3 1 3 | 1 29 | (-) 2689 | 0.011324 |
| 5 1 1 1 | 12 3 1 3 | 12 29 | (-) 2700 | -0.003034 |
| 5 1 1 1 | 5 3 2 3 | 19 29 | (-) 2707 | -0.003034 |
| 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.009436 |
| 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.004122 |
| 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.005579 |
| 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.005579 |
| 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.007627 |
| 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.004773 |
| 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | -0.003454 |
| 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | -0.003454 |
| 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | -0.011604 |
| 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.011955 |
| 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | -0.004347 |
| 5 1 1 1 | 6 9 1 3 | 6 35 | (-) 3270 | 0.003039 |
| 5 1 1 1 | 13 9 1 3 | 13 35 | (-) 3277 | 0.003039 |
| 5 1 1 1 | 2 13 3 3 | 30 39 | (-) 3678 | -0.003186 |
| 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.004785 |
| 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.003719 |
| 7 1 3 1 | 4 3 1 2 | 53 16 | (-) 1493 | -0.003486 |
| 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.004246 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.004536 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.005650 |
| 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | 0.003243 |
| 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | -0.003768 |
| 7 1 3 1 | 2 7 1 3 | 51 33 | (+) 3123 | -0.003171 |
| 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | 0.004153 |
| 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.007564 |
| 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | 0.004153 |
| 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.007564 |
| 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.004246 |
| 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.003789 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.004536 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.005650 |
| 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | 0.003243 |
| 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | -0.003768 |
| 1 1 5 1 | 2 7 1 3 | 58 33 | (+) 3130 | -0.003171 |
| 2 1 6 1 | 2 2 1 3 | 84 28 | (+) 2676 | 0.004622 |
| 3 1 7 1 | 7 2 1 3 | 96 28 | (-) 2688 | 0.011769 |
| 3 1 7 1 | 7 3 1 3 | 96 29 | (-) 2784 | -0.003554 |
| 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | 0.006014 |
| 1 2 5 2 | 13 3 2 1 | 82 42 | (+) 4018 | -0.004615 |
| 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | -0.006017 |
| 2 2 6 2 | 1 3 1 1 | 83 42 | (-) 4019 | -0.003143 |
| 2 2 6 2 | 4 3 1 1 | 86 42 | (-) 4022 | -0.003320 |
| 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | 0.006014 |
| 1 3 5 3 | 6 3 2 1 | 75 49 | (+) 4683 | -0.004615 |
| 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | -0.006017 |
| 1 3 5 3 | 7 3 2 1 | 76 49 | (-) 4684 | -0.003143 |
| 1 3 5 3 | 10 3 2 1 | 79 49 | (-) 4687 | -0.003320 |
| 7 5 3 5 | 6 2 1 2 | 55 69 | (-) 6583 | -0.004989 |
| 7 5 3 5 | 7 2 1 2 | 56 69 | (-) 6584 | -0.003298 |
| 7 5 3 5 | 2 6 1 2 | 51 73 | (-) 6963 | -0.003294 |
| 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | -0.003158 |
| 3 5 7 5 | 5 3 1 2 | 94 70 | (-) 6718 | -0.003196 |
| 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | -0.005796 |
| 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | -0.007608 |
| 5 6 1 6 | 14 2 3 1 | 42 83 | (+) 7914 | 0.003801 |
| 5 6 1 6 | 12 3 3 1 | 40 84 | (-) 8008 | -0.003105 |
| 6 6 2 6 | 1 1 1 1 | 43 82 | (+) 7819 | -0.004152 |
| 6 6 2 6 | 1 1 1 1 | 43 82 | (-) 7819 | -0.005311 |
| 6 6 2 6 | 4 1 1 1 | 46 82 | (+) 7822 | -0.003238 |
| 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | -0.003982 |
| 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.005220 |
| 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.007899 |
| 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | -0.005796 |
| 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | -0.007608 |
| 5 7 1 7 | 8 1 3 1 | 36 89 | (+) 8484 | -0.004152 |
| 5 7 1 7 | 8 1 3 1 | 36 89 | (-) 8484 | -0.005311 |
| 5 7 1 7 | 11 1 3 1 | 39 89 | (+) 8487 | -0.003238 |
| 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | -0.003982 |
| 5 7 1 7 | 7 2 3 1 | 35 90 | (+) 8579 | 0.003801 |
| 5 7 1 7 | 5 3 3 1 | 33 91 | (-) 8673 | -0.003105 |
| 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.005220 |
| 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.007899 |
| 5 2 2 1 | 4 2 1 3 | 25 16 | (-) 10165 | -0.003296 |
| 5 2 2 1 | 14 2 1 3 | 35 16 | (-) 10175 | 0.003296 |
| 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.008061 |
| 2 2 5 1 | 7 5 2 3 | 52 19 | (-) 10396 | 0.003188 |
| 1 2 6 1 | 3 2 1 3 | 55 16 | (-) 10195 | 0.003238 |
| 4 2 7 1 | 1 2 1 3 | 66 16 | (-) 10206 | 0.003238 |
| 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.004678 |
| 6 1 1 2 | 2 1 2 1 | 9 22 | (-) 10557 | -0.004107 |
| 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.009103 |
| 6 1 1 2 | 4 1 3 1 | 18 22 | (-) 10566 | -0.003279 |
| 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.004289 |
| 6 1 1 2 | 2 5 3 1 | 16 26 | (+) 10836 | 0.003403 |
| 2 1 5 2 | 1 1 2 1 | 46 22 | (-) 10594 | -0.003781 |
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.013124 |
| 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.003725 |
| 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.003674 |
| 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.004104 |
| 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.003525 |
| 8 3 2 1 | 1 2 1 3 | 22 16 | (-) 14786 | 0.003296 |
| 5 3 3 1 | 4 2 1 3 | 28 16 | (-) 14792 | 0.003296 |
| 3 3 5 1 | 7 2 2 3 | 52 16 | (-) 14816 | 0.003238 |
| 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.008061 |
| 4 3 6 1 | 3 5 1 3 | 55 19 | (-) 15023 | 0.003188 |
| 1 3 7 1 | 3 2 1 3 | 58 16 | (-) 14822 | -0.003238 |
| 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.004678 |
| 7 1 1 3 | 2 1 2 1 | 9 25 | (-) 15385 | -0.004107 |
| 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.009103 |
| 7 1 1 3 | 4 1 3 1 | 18 25 | (-) 15394 | -0.003279 |
| 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.004289 |
| 7 1 1 3 | 2 5 3 1 | 16 29 | (+) 15664 | 0.003403 |
| 3 1 5 3 | 1 1 2 1 | 46 25 | (-) 15422 | -0.003781 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.013124 |
| 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.003725 |
| 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.003674 |
| 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.004104 |
| 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.003525 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.199449
Printed all double excitations greater than 0.002968
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4922 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1358 %
Double Excitation Contribution (+/-): 0.0648 % / 99.7994 %
||T1||/||T2|| : 0.0369
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | -0.019392 |
| 3 7 | 1 1 | 90 | | 0.019392 |
| 6 2 | 1 1 | 43 | | 0.014027 |
| 7 3 | 1 1 | 50 | | -0.014027 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.699928 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | 0.699928 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.007371
Printed all double excitations greater than 0.199864
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.117968
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118068 3.212802
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.118068
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118068 3.212799
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 -199.198322108898992
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4501 %
Double Excitation Contribution (+/-): 0.1081 % / 0.4418 %
||T1||/||T2|| : 13.4485
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 | | 0.988752 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | 0.003495 |
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.009630 |
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | -0.009612 |
| 5 1 1 1 | 1 2 2 2 | 15 15 | (-) 1359 | 0.012201 |
| 5 1 1 1 | 3 2 2 2 | 17 15 | (-) 1361 | 0.006448 |
| 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | -0.003573 |
| 5 1 1 1 | 8 2 2 2 | 22 15 | (-) 1366 | -0.005043 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.008463 |
| 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.008463 |
| 5 1 1 1 | 14 3 1 2 | 14 16 | (-) 1454 | -0.003410 |
| 5 1 1 1 | 12 4 1 2 | 12 17 | (-) 1548 | -0.003415 |
| 5 1 1 1 | 1 3 1 3 | 1 29 | (-) 2689 | 0.011318 |
| 5 1 1 1 | 12 3 1 3 | 12 29 | (-) 2700 | -0.003019 |
| 5 1 1 1 | 5 3 2 3 | 19 29 | (-) 2707 | -0.003019 |
| 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.009419 |
| 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.004114 |
| 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.005574 |
| 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.005574 |
| 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.007622 |
| 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.004770 |
| 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | -0.003452 |
| 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | -0.003452 |
| 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | -0.011596 |
| 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.011951 |
| 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | -0.004345 |
| 5 1 1 1 | 6 9 1 3 | 6 35 | (-) 3270 | 0.003039 |
| 5 1 1 1 | 13 9 1 3 | 13 35 | (-) 3277 | 0.003039 |
| 5 1 1 1 | 2 13 3 3 | 30 39 | (-) 3678 | -0.003186 |
| 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.004779 |
| 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.003715 |
| 7 1 3 1 | 4 3 1 2 | 53 16 | (-) 1493 | -0.003482 |
| 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.004239 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.004531 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.005644 |
| 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | 0.003240 |
| 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | -0.003765 |
| 7 1 3 1 | 2 7 1 3 | 51 33 | (+) 3123 | -0.003171 |
| 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | 0.004152 |
| 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.007563 |
| 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | 0.004152 |
| 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.007563 |
| 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.004239 |
| 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.003786 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.004531 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.005644 |
| 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | 0.003240 |
| 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | -0.003765 |
| 1 1 5 1 | 2 7 1 3 | 58 33 | (+) 3130 | -0.003171 |
| 2 1 6 1 | 2 2 1 3 | 84 28 | (+) 2676 | 0.004622 |
| 3 1 7 1 | 7 2 1 3 | 96 28 | (-) 2688 | 0.011759 |
| 3 1 7 1 | 7 3 1 3 | 96 29 | (-) 2784 | -0.003554 |
| 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | 0.006013 |
| 1 2 5 2 | 13 3 2 1 | 82 42 | (+) 4018 | -0.004612 |
| 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | -0.006017 |
| 2 2 6 2 | 1 3 1 1 | 83 42 | (-) 4019 | -0.003146 |
| 2 2 6 2 | 4 3 1 1 | 86 42 | (-) 4022 | -0.003322 |
| 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | 0.006013 |
| 1 3 5 3 | 6 3 2 1 | 75 49 | (+) 4683 | -0.004612 |
| 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | -0.006017 |
| 1 3 5 3 | 7 3 2 1 | 76 49 | (-) 4684 | -0.003146 |
| 1 3 5 3 | 10 3 2 1 | 79 49 | (-) 4687 | -0.003322 |
| 7 5 3 5 | 6 2 1 2 | 55 69 | (-) 6583 | -0.004989 |
| 7 5 3 5 | 7 2 1 2 | 56 69 | (-) 6584 | -0.003300 |
| 7 5 3 5 | 2 6 1 2 | 51 73 | (-) 6963 | -0.003295 |
| 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | -0.003158 |
| 3 5 7 5 | 5 3 1 2 | 94 70 | (-) 6718 | -0.003197 |
| 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | -0.005790 |
| 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | -0.007607 |
| 5 6 1 6 | 14 2 3 1 | 42 83 | (+) 7914 | 0.003799 |
| 5 6 1 6 | 12 3 3 1 | 40 84 | (-) 8008 | -0.003105 |
| 6 6 2 6 | 1 1 1 1 | 43 82 | (+) 7819 | -0.004150 |
| 6 6 2 6 | 1 1 1 1 | 43 82 | (-) 7819 | -0.005313 |
| 6 6 2 6 | 4 1 1 1 | 46 82 | (+) 7822 | -0.003238 |
| 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | -0.003985 |
| 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.005214 |
| 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.007895 |
| 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | -0.005790 |
| 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | -0.007607 |
| 5 7 1 7 | 8 1 3 1 | 36 89 | (+) 8484 | -0.004150 |
| 5 7 1 7 | 8 1 3 1 | 36 89 | (-) 8484 | -0.005313 |
| 5 7 1 7 | 11 1 3 1 | 39 89 | (+) 8487 | -0.003238 |
| 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | -0.003985 |
| 5 7 1 7 | 7 2 3 1 | 35 90 | (+) 8579 | 0.003799 |
| 5 7 1 7 | 5 3 3 1 | 33 91 | (-) 8673 | -0.003105 |
| 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.005214 |
| 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.007895 |
| 5 2 2 1 | 4 2 1 3 | 25 16 | (-) 10165 | -0.003296 |
| 5 2 2 1 | 14 2 1 3 | 35 16 | (-) 10175 | 0.003296 |
| 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.008052 |
| 2 2 5 1 | 7 5 2 3 | 52 19 | (-) 10396 | 0.003188 |
| 1 2 6 1 | 3 2 1 3 | 55 16 | (-) 10195 | 0.003238 |
| 4 2 7 1 | 1 2 1 3 | 66 16 | (-) 10206 | 0.003238 |
| 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.004676 |
| 6 1 1 2 | 2 1 2 1 | 9 22 | (-) 10557 | -0.004106 |
| 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.009093 |
| 6 1 1 2 | 4 1 3 1 | 18 22 | (-) 10566 | -0.003279 |
| 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.004286 |
| 6 1 1 2 | 2 5 3 1 | 16 26 | (+) 10836 | 0.003403 |
| 2 1 5 2 | 1 1 2 1 | 46 22 | (-) 10594 | -0.003781 |
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.013099 |
| 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.003714 |
| 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.003667 |
| 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.004101 |
| 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.003523 |
| 8 3 2 1 | 1 2 1 3 | 22 16 | (-) 14786 | 0.003296 |
| 5 3 3 1 | 4 2 1 3 | 28 16 | (-) 14792 | 0.003296 |
| 3 3 5 1 | 7 2 2 3 | 52 16 | (-) 14816 | 0.003238 |
| 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.008052 |
| 4 3 6 1 | 3 5 1 3 | 55 19 | (-) 15023 | 0.003188 |
| 1 3 7 1 | 3 2 1 3 | 58 16 | (-) 14822 | -0.003238 |
| 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.004676 |
| 7 1 1 3 | 2 1 2 1 | 9 25 | (-) 15385 | -0.004106 |
| 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.009093 |
| 7 1 1 3 | 4 1 3 1 | 18 25 | (-) 15394 | -0.003279 |
| 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.004286 |
| 7 1 1 3 | 2 5 3 1 | 16 29 | (+) 15664 | 0.003403 |
| 3 1 5 3 | 1 1 2 1 | 46 25 | (-) 15422 | -0.003781 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.013099 |
| 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.003714 |
| 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.003667 |
| 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.004101 |
| 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.003523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.199449
Printed all double excitations greater than 0.002966
*******************************************************************************
--------------------------
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= 0.890422
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1210179408 3.2930656829
2 0.5115484498 13.9199414100
3 0.8862596704 24.1163524019
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.195372366139878
@@ 6 2 -198.804841857105487
@@ 6 3 -198.430130636489736
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.1206 %
Double Excitation Contribution : 29.8794 %
||T1||/||T2|| : 1.5319
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 | | 0.833084 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.521609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.167476
Printed all double excitations greater than 0.109324
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.2137 %
Double Excitation Contribution : 74.7863 %
||T1||/||T2|| : 0.5806
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 | | 0.487760 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | -0.828928 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.100427
Printed all double excitations greater than 0.172958
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.1164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7751 %
Double Excitation Contribution : 10.2249 %
||T1||/||T2|| : 2.9631
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 | | 0.933443 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.192099 |
| 6 2 2 1 | 2 4 1 2 | 44 11 | 1004 | 0.094846 |
| 5 1 2 1 | 2 5 1 3 | 23 31 | 8591 | -0.080605 |
| 2 1 5 1 | 5 4 2 3 | 50 30 | 8550 | 0.078201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.189499
Printed all double excitations greater than 0.063953
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= 0.886260
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121053 3.294028
2 0.511689 13.923764
3 0.886262 24.116419
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -198.430128204515626
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2940 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.1365 %
Double Excitation Contribution : 29.8635 %
||T1||/||T2|| : 1.5325
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 | | 0.833179 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.521455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.167495
Printed all double excitations greater than 0.109295
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.2054 %
Double Excitation Contribution : 74.7946 %
||T1||/||T2|| : 0.5805
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 | | 0.487669 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | -0.828967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.100410
Printed all double excitations greater than 0.172968
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.1164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7796 %
Double Excitation Contribution : 10.2204 %
||T1||/||T2|| : 2.9638
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 | | 0.933472 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.192043 |
| 6 2 2 1 | 2 4 1 2 | 44 11 | 1004 | 0.094837 |
| 5 1 2 1 | 2 5 1 3 | 23 31 | 8591 | -0.080591 |
| 2 1 5 1 | 5 4 2 3 | 50 30 | 8550 | 0.078189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.189504
Printed all double excitations greater than 0.063939
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= 0.511689
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.123943 3.372665
2 0.523067 14.233364
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= 0.523067
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.123860 3.370408
2 0.522758 14.224970
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= 0.522758
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.123864 3.370503
2 0.522765 14.225151
Converged root to diff. -0.000007 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.793625595446173
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.3651 %
Double Excitation Contribution : 28.6349 %
||T1||/||T2|| : 1.5787
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 | | 0.840499 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.509716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.168956
Printed all double excitations greater than 0.107023
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.5733 %
Double Excitation Contribution : 75.4267 %
||T1||/||T2|| : 0.5708
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 | | 0.480565 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | -0.831731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.099143
Printed all double excitations greater than 0.173697
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.123864
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.126475 3.441566
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.126475
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.126460 3.441143
Converged root to diff. 0.000016 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -199.189930632725066
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.4080 %
Double Excitation Contribution : 27.5920 %
||T1||/||T2|| : 1.6199
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 | | 0.846661 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.499539 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.170186
Printed all double excitations greater than 0.105056
*******************************************************************************
--------------------------
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= 0.862416
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1143338873 3.1111833356
2 0.4224777070 11.4962032050
3 0.8583348060 23.3564781865
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.202056419620362
@@ 6 2 -198.893912599932264
@@ 6 3 -198.458055500935188
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9357 %
Double Excitation Contribution (+/-): 0.1178 % / 6.9466 %
||T1||/||T2|| : 3.6271
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 | | 0.957654 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.249337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.192806
Printed all double excitations greater than 0.053158
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4962 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 46.9793 %
Double Excitation Contribution (+/-): 1.5166 % / 51.5042 %
||T1||/||T2|| : 0.9413
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 | | -0.147889 |
| 5 2 | 1 1 | 22 | | 0.656532 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | -0.690146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.137083
Printed all double excitations greater than 0.145631
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.3565 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9149 %
Double Excitation Contribution (+/-): 0.5754 % / 2.5096 %
||T1||/||T2|| : 5.6048
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 | | 0.946626 |
| 5 2 | 2 1 | 23 | | 0.250911 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | 0.088962 |
| 6 2 2 1 | 2 4 1 2 | 44 11 | (-) 1004 | 0.037944 |
| 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.045200 |
| 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | -0.055225 |
| 2 1 5 1 | 5 4 2 3 | 50 30 | (-) 8550 | 0.060993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.196891
Printed all double excitations greater than 0.035129
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= 0.858335
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.114357 3.111810
2 0.422630 11.500347
3 0.858335 23.356490
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -198.458055055688078
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9413 %
Double Excitation Contribution (+/-): 0.1178 % / 6.9409 %
||T1||/||T2|| : 3.6286
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 | | 0.957683 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.249223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.192812
Printed all double excitations greater than 0.053136
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 46.9672 %
Double Excitation Contribution (+/-): 1.5169 % / 51.5159 %
||T1||/||T2|| : 0.9411
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 | | -0.147941 |
| 5 2 | 1 1 | 22 | | 0.656424 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | -0.690218 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.137065
Printed all double excitations greater than 0.145647
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.3565 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9161 %
Double Excitation Contribution (+/-): 0.5751 % / 2.5088 %
||T1||/||T2|| : 5.6060
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 | | 0.946641 |
| 5 2 | 2 1 | 23 | | 0.250878 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | 0.088942 |
| 6 2 2 1 | 2 4 1 2 | 44 11 | (-) 1004 | 0.037939 |
| 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.045194 |
| 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | -0.055201 |
| 2 1 5 1 | 5 4 2 3 | 50 30 | (-) 8550 | 0.060984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.196892
Printed all double excitations greater than 0.035122
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= 0.422630
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.116815 3.178709
2 0.436845 11.887149
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= 0.436845
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.116742 3.176699
2 0.436436 11.876023
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= 0.436436
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.116743 3.176734
2 0.436447 11.876333
Converged root to diff. -0.000011 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.879943097117177
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4265 %
Double Excitation Contribution (+/-): 0.1183 % / 6.4552 %
||T1||/||T2|| : 3.7700
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 | | 0.960234 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.239523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.193315
Printed all double excitations greater than 0.051278
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 45.9422 %
Double Excitation Contribution (+/-): 1.5423 % / 52.5155 %
||T1||/||T2|| : 0.9219
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 | | -0.153279 |
| 5 2 | 1 1 | 22 | | 0.646775 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | -0.696178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.135561
Printed all double excitations greater than 0.147048
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.116743
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118291 3.218850
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.118291
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118291 3.218852
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 -199.198099681573609
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7000 %
Double Excitation Contribution (+/-): 0.1187 % / 6.1813 %
||T1||/||T2|| : 3.8566
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 | | 0.961666 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.233877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.193598
Printed all double excitations greater than 0.050199
*******************************************************************************
--------------------------
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= 0.890422
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1210179408 3.2930656829
2 0.5115484498 13.9199414100
3 0.8862596704 24.1163524019
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.195372366139878
@@ 7 2 -198.804841857105487
@@ 7 3 -198.430130636489736
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.1206 %
Double Excitation Contribution : 29.8794 %
||T1||/||T2|| : 1.5319
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 | | 0.833084 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.521609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.167476
Printed all double excitations greater than 0.109324
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.2137 %
Double Excitation Contribution : 74.7863 %
||T1||/||T2|| : 0.5806
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 | | 0.487760 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | -0.828928 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.100427
Printed all double excitations greater than 0.172958
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.1164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7751 %
Double Excitation Contribution : 10.2249 %
||T1||/||T2|| : 2.9631
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 | | 0.933443 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.192099 |
| 6 3 2 1 | 5 4 1 2 | 47 11 | 1007 | 0.094846 |
| 5 1 3 1 | 12 9 1 3 | 36 35 | 11800 | -0.080605 |
| 1 1 7 1 | 8 8 1 3 | 63 34 | 11759 | 0.078201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.189499
Printed all double excitations greater than 0.063953
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= 0.886260
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121053 3.294028
2 0.511689 13.923764
3 0.886262 24.116419
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -198.430128204515626
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2940 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.1365 %
Double Excitation Contribution : 29.8635 %
||T1||/||T2|| : 1.5325
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 | | 0.833179 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.521455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.167495
Printed all double excitations greater than 0.109295
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.2054 %
Double Excitation Contribution : 74.7946 %
||T1||/||T2|| : 0.5805
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 | | 0.487669 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | -0.828967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.100410
Printed all double excitations greater than 0.172968
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.1164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7796 %
Double Excitation Contribution : 10.2204 %
||T1||/||T2|| : 2.9638
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 | | 0.933472 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.192043 |
| 6 3 2 1 | 5 4 1 2 | 47 11 | 1007 | 0.094837 |
| 5 1 3 1 | 12 9 1 3 | 36 35 | 11800 | -0.080591 |
| 1 1 7 1 | 8 8 1 3 | 63 34 | 11759 | 0.078189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.189504
Printed all double excitations greater than 0.063939
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= 0.511689
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.123943 3.372665
2 0.523067 14.233364
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= 0.523067
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.123860 3.370408
2 0.522758 14.224970
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= 0.522758
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.123864 3.370503
2 0.522765 14.225151
Converged root to diff. -0.000007 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.793625595446173
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.3651 %
Double Excitation Contribution : 28.6349 %
||T1||/||T2|| : 1.5787
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 | | 0.840499 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.509716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.168956
Printed all double excitations greater than 0.107023
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.5733 %
Double Excitation Contribution : 75.4267 %
||T1||/||T2|| : 0.5708
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 | | 0.480565 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | -0.831731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.099143
Printed all double excitations greater than 0.173697
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.123864
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.126475 3.441566
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.126475
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.126460 3.441143
Converged root to diff. 0.000016 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -199.189930632725066
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.4080 %
Double Excitation Contribution : 27.5920 %
||T1||/||T2|| : 1.6199
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 | | 0.846661 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.499539 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.170186
Printed all double excitations greater than 0.105056
*******************************************************************************
--------------------------
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= 0.862416
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1143338873 3.1111833356
2 0.4224777070 11.4962032050
3 0.8583348060 23.3564781865
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.202056419620362
@@ 7 2 -198.893912599932264
@@ 7 3 -198.458055500935188
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9357 %
Double Excitation Contribution (+/-): 0.1178 % / 6.9466 %
||T1||/||T2|| : 3.6271
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 | | 0.957654 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.249337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.192806
Printed all double excitations greater than 0.053158
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4962 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 46.9793 %
Double Excitation Contribution (+/-): 1.5166 % / 51.5042 %
||T1||/||T2|| : 0.9413
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 | | -0.147889 |
| 5 3 | 1 1 | 25 | | 0.656532 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | -0.690146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.137083
Printed all double excitations greater than 0.145631
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.3565 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9149 %
Double Excitation Contribution (+/-): 0.5754 % / 2.5096 %
||T1||/||T2|| : 5.6048
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 | | 0.946626 |
| 5 3 | 2 1 | 26 | | 0.250911 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | 0.088962 |
| 6 3 2 1 | 5 4 1 2 | 47 11 | (-) 1007 | 0.037944 |
| 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.045200 |
| 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | -0.055225 |
| 1 1 7 1 | 8 8 1 3 | 63 34 | (-) 11759 | 0.060993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.196891
Printed all double excitations greater than 0.035129
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= 0.858335
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.114357 3.111810
2 0.422630 11.500347
3 0.858335 23.356490
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -198.458055055688078
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9413 %
Double Excitation Contribution (+/-): 0.1178 % / 6.9409 %
||T1||/||T2|| : 3.6286
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 | | 0.957683 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.249223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.192812
Printed all double excitations greater than 0.053136
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 46.9672 %
Double Excitation Contribution (+/-): 1.5169 % / 51.5159 %
||T1||/||T2|| : 0.9411
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 | | -0.147941 |
| 5 3 | 1 1 | 25 | | 0.656424 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | -0.690218 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.137065
Printed all double excitations greater than 0.145647
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.3565 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9161 %
Double Excitation Contribution (+/-): 0.5751 % / 2.5088 %
||T1||/||T2|| : 5.6060
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 | | 0.946641 |
| 5 3 | 2 1 | 26 | | 0.250878 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | 0.088942 |
| 6 3 2 1 | 5 4 1 2 | 47 11 | (-) 1007 | 0.037939 |
| 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.045194 |
| 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | -0.055201 |
| 1 1 7 1 | 8 8 1 3 | 63 34 | (-) 11759 | 0.060984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.196892
Printed all double excitations greater than 0.035122
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= 0.422630
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.116815 3.178709
2 0.436845 11.887149
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= 0.436845
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.116742 3.176699
2 0.436436 11.876023
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= 0.436436
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.116743 3.176734
2 0.436447 11.876333
Converged root to diff. -0.000011 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.879943097117177
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4265 %
Double Excitation Contribution (+/-): 0.1183 % / 6.4552 %
||T1||/||T2|| : 3.7700
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 | | 0.960234 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.239523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.193315
Printed all double excitations greater than 0.051278
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 45.9422 %
Double Excitation Contribution (+/-): 1.5423 % / 52.5155 %
||T1||/||T2|| : 0.9219
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 | | -0.153279 |
| 5 3 | 1 1 | 25 | | 0.646775 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | -0.696178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.135561
Printed all double excitations greater than 0.147048
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.116743
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118291 3.218850
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.118291
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118291 3.218852
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 -199.198099681573609
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7000 %
Double Excitation Contribution (+/-): 0.1187 % / 6.1813 %
||T1||/||T2|| : 3.8566
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 | | 0.961666 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.233877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.193598
Printed all double excitations greater than 0.050199
*******************************************************************************
--------------------------
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= 0.997743
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1794004260 4.8817339198
2 0.5229589778 14.2304376699
3 0.9944977626 27.0616607141
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -199.136989880905730
@@ 8 2 -198.793431329162814
@@ 8 3 -198.321892544318928
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0302 %
Double Excitation Contribution : 99.9698 %
||T1||/||T2|| : 0.0174
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 | | 0.008984 |
| 3 6 | 1 1 | 30 | | -0.008984 |
| 6 3 | 1 1 | 17 | | -0.006689 |
| 7 2 | 1 1 | 10 | | 0.006689 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.700639 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.700639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.003477
Printed all double excitations greater than 0.199970
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0601 %
Double Excitation Contribution : 99.9399 %
||T1||/||T2|| : 0.0245
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 | | -0.013102 |
| 3 6 | 1 1 | 30 | | -0.013102 |
| 6 3 | 1 1 | 17 | | -0.009392 |
| 7 2 | 1 1 | 10 | | -0.009392 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | -0.693468 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.693468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.004905
Printed all double excitations greater than 0.199940
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.0617 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5424 %
Double Excitation Contribution : 8.4576 %
||T1||/||T2|| : 3.2899
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 | | -0.667536 |
| 3 6 | 1 1 | 30 | | 0.667536 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.140122 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | -0.140122 |
| 6 4 1 2 | 1 1 3 1 | 15 22 | 5571 | 0.060203 |
| 7 1 1 2 | 1 4 3 1 | 15 25 | 10399 | -0.060203 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.191356
Printed all double excitations greater than 0.058164
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= 0.994498
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.179499 4.884426
2 0.523262 14.238688
3 0.994500 27.061727
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 -198.321890091530037
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0302 %
Double Excitation Contribution : 99.9698 %
||T1||/||T2|| : 0.0174
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 | | 0.008988 |
| 3 6 | 1 1 | 30 | | -0.008988 |
| 6 3 | 1 1 | 17 | | -0.006690 |
| 7 2 | 1 1 | 10 | | 0.006690 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.700639 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.700639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.003478
Printed all double excitations greater than 0.199970
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2387 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0602 %
Double Excitation Contribution : 99.9398 %
||T1||/||T2|| : 0.0245
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 | | -0.013108 |
| 3 6 | 1 1 | 30 | | -0.013108 |
| 6 3 | 1 1 | 17 | | -0.009403 |
| 7 2 | 1 1 | 10 | | -0.009403 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | -0.693454 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.693454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.004908
Printed all double excitations greater than 0.199940
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.0617 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5452 %
Double Excitation Contribution : 8.4548 %
||T1||/||T2|| : 3.2905
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 | | -0.667549 |
| 3 6 | 1 1 | 30 | | 0.667550 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.140093 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | -0.140093 |
| 6 4 1 2 | 1 1 3 1 | 15 22 | 5571 | 0.060199 |
| 7 1 1 2 | 1 4 3 1 | 15 25 | 10399 | -0.060199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.191358
Printed all double excitations greater than 0.058154
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= 0.523262
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.192429 5.236272
2 0.559932 15.236530
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= 0.559932
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.191514 5.211371
2 0.557512 15.170670
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= 0.557512
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.191575 5.213026
2 0.557674 15.175069
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= 0.557674
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.191571 5.212916
2 0.557663 15.174774
Converged root to diff. 0.000011 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.758727603317851
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2129 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0325 %
Double Excitation Contribution : 99.9675 %
||T1||/||T2|| : 0.0180
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.009437 |
| 3 6 | 1 1 | 30 | | -0.009437 |
| 6 3 | 1 1 | 17 | | -0.006904 |
| 7 2 | 1 1 | 10 | | 0.006904 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.700549 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.700549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.003605
Printed all double excitations greater than 0.199968
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0790 %
Double Excitation Contribution : 99.9210 %
||T1||/||T2|| : 0.0281
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 | | -0.015459 |
| 3 6 | 1 1 | 30 | | -0.015459 |
| 6 3 | 1 1 | 17 | | -0.010627 |
| 7 2 | 1 1 | 10 | | -0.010627 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | -0.691356 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.691356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.005620
Printed all double excitations greater than 0.199921
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.191571
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.200134 5.445922
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.200134
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.199947 5.440833
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.199947
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.199951 5.440944
Converged root to diff. -0.000004 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -199.116439278278847
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0340 %
Double Excitation Contribution : 99.9660 %
||T1||/||T2|| : 0.0184
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 | | 0.009718 |
| 3 6 | 1 1 | 30 | | -0.009718 |
| 6 3 | 1 1 | 17 | | -0.007055 |
| 7 2 | 1 1 | 10 | | 0.007055 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.700500 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.700500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.003688
Printed all double excitations greater than 0.199966
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 34965
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a 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= 0.971299
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1822220534 4.9585143068
2 0.4326414196 11.7727718925
3 0.9644902127 26.2451137450
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -199.134168253514332
@@ 8 2 -198.883748887371468
@@ 8 3 -198.351900094206172
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1218 %
Double Excitation Contribution (+/-): 0.0666 % / 99.8116 %
||T1||/||T2|| : 0.0349
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 | | -0.018033 |
| 3 6 | 1 1 | 30 | | -0.018033 |
| 6 3 | 1 1 | 17 | | 0.013346 |
| 7 2 | 1 1 | 10 | | 0.013346 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.700087 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.700087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.006979
Printed all double excitations greater than 0.199878
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1751 %
Double Excitation Contribution (+/-): 0.0873 % / 99.7376 %
||T1||/||T2|| : 0.0419
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 | | 0.021539 |
| 3 6 | 1 1 | 30 | | -0.021539 |
| 6 3 | 1 1 | 17 | | 0.016240 |
| 7 2 | 1 1 | 10 | | -0.016240 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | 0.693217 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.693217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.008370
Printed all double excitations greater than 0.199825
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.2451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 62.1487 %
Double Excitation Contribution (+/-): 0.8048 % / 37.0466 %
||T1||/||T2|| : 1.2814
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 | | 0.541698 |
| 3 6 | 1 1 | 30 | | 0.541698 |
+-----------------------------------------------------------------------------+
| 5 4 2 2 | 4 1 1 1 | 25 22 | (-) 5581 | -0.209432 |
| 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | -0.355673 |
| 8 1 2 2 | 1 4 1 1 | 22 25 | (-) 10406 | -0.209433 |
| 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | -0.355673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.157669
Printed all double excitations greater than 0.123047
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= 0.964490
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.182426 4.964053
2 0.433297 11.790600
3 0.964662 26.249783
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= 0.964662
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.182420 4.963913
2 0.433280 11.790151
3 0.964660 26.249737
Converged root to diff. 0.000002 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -198.351730204490508
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9639 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1219 %
Double Excitation Contribution (+/-): 0.0666 % / 99.8115 %
||T1||/||T2|| : 0.0349
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 | | -0.018046 |
| 3 6 | 1 1 | 30 | | -0.018046 |
| 6 3 | 1 1 | 17 | | 0.013348 |
| 7 2 | 1 1 | 10 | | 0.013348 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.700085 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.700085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.006982
Printed all double excitations greater than 0.199878
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1760 %
Double Excitation Contribution (+/-): 0.0873 % / 99.7367 %
||T1||/||T2|| : 0.0420
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 | | 0.021602 |
| 3 6 | 1 1 | 30 | | -0.021602 |
| 6 3 | 1 1 | 17 | | 0.016277 |
| 7 2 | 1 1 | 10 | | -0.016277 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | 0.693177 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.693177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.008390
Printed all double excitations greater than 0.199824
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.2497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 63.9782 %
Double Excitation Contribution (+/-): 0.7889 % / 35.2328 %
||T1||/||T2|| : 1.3327
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 | | 0.549635 |
| 3 6 | 1 1 | 30 | | 0.549635 |
+-----------------------------------------------------------------------------+
| 5 4 2 2 | 4 1 1 1 | 25 22 | (-) 5581 | -0.204036 |
| 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | -0.346313 |
| 8 1 2 2 | 1 4 1 1 | 22 25 | (-) 10406 | -0.204036 |
| 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | -0.346313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.159973
Printed all double excitations greater than 0.120036
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= 0.433280
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.196565 5.348816
2 0.474945 12.923912
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= 0.474945
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.195565 5.321605
2 0.472226 12.849923
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= 0.472226
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.195631 5.323389
2 0.472406 12.854809
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= 0.472406
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.195627 5.323271
2 0.472394 12.854486
Converged root to diff. 0.000012 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.843996639979508
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1316 %
Double Excitation Contribution (+/-): 0.0653 % / 99.8032 %
||T1||/||T2|| : 0.0363
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 | | -0.019002 |
| 3 6 | 1 1 | 30 | | -0.019002 |
| 6 3 | 1 1 | 17 | | 0.013812 |
| 7 2 | 1 1 | 10 | | 0.013812 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.699971 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.699971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.007254
Printed all double excitations greater than 0.199868
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2358 %
Double Excitation Contribution (+/-): 0.0876 % / 99.6766 %
||T1||/||T2|| : 0.0486
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 | | 0.025967 |
| 3 6 | 1 1 | 30 | | -0.025967 |
| 6 3 | 1 1 | 17 | | 0.018653 |
| 7 2 | 1 1 | 10 | | -0.018653 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | 0.690712 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.690712 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.009712
Printed all double excitations greater than 0.199764
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.195627
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.201970 5.495894
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.201970
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.201833 5.492145
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.201833
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.201836 5.492226
Converged root to diff. -0.000003 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -199.114554696436898
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4922 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1360 %
Double Excitation Contribution (+/-): 0.0648 % / 99.7993 %
||T1||/||T2|| : 0.0369
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | -0.019403 |
| 3 6 | 1 1 | 30 | | -0.019403 |
| 6 3 | 1 1 | 17 | | 0.014033 |
| 7 2 | 1 1 | 10 | | 0.014033 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.699927 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.699927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.007374
Printed all double excitations greater than 0.199864
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -198.7025089345
Total MP2 energy: -199.2868461831
Total CC2 energy: -199.2997157293
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.9072734 | 24.68817 | 199123.495 | 84.14 |
| ^1Ag | 2 | 1.0434074 | 28.39256 | 229001.442 | 94.03 |
| ^1Ag | 3 | 1.0541599 | 28.68515 | 231361.359 | 88.16 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8387349 | 22.82314 | 184081.031 | 98.41 |
| ^3Ag | 2 | 0.9731585 | 26.48099 | 213583.594 | 98.24 |
| ^3Ag | 3 | 1.0118689 | 27.53435 | 222079.553 | 97.17 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.0985073 | 2.68052 | 21619.846 | 93.48 |
| ^1B3u | 2 | 0.9186284 | 24.99715 | 201615.625 | 87.78 |
| ^1B3u | 3 | 0.9460025 | 25.74204 | 207623.554 | 95.25 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.0603003 | 1.64085 | 13234.384 | 98.35 |
| ^3B3u | 2 | 0.8988242 | 24.45825 | 197269.097 | 97.44 |
| ^3B3u | 3 | 0.9204267 | 25.04608 | 202010.303 | 95.67 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.0985073 | 2.68052 | 21619.846 | 93.48 |
| ^1B2u | 2 | 0.9186284 | 24.99715 | 201615.625 | 87.78 |
| ^1B2u | 3 | 0.9460025 | 25.74204 | 207623.554 | 95.25 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.0603003 | 1.64085 | 13234.384 | 98.35 |
| ^3B2u | 2 | 0.8988242 | 24.45825 | 197269.097 | 97.44 |
| ^3B2u | 3 | 0.9204267 | 25.04608 | 202010.303 | 95.67 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.0328970 | 28.10656 | 226694.685 | 91.47 |
| ^1B1g | 2 | 1.0342788 | 28.14416 | 226997.950 | 90.88 |
| ^1B1g | 3 | 1.1199828 | 30.47628 | 245807.816 | 93.55 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.0118686 | 27.53435 | 222079.488 | 97.17 |
| ^3B1g | 2 | 1.0328032 | 28.10401 | 226674.106 | 96.16 |
| ^3B1g | 3 | 1.1017129 | 29.97913 | 241798.037 | 96.38 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.4839159 | 13.16802 | 106207.254 | 96.73 |
| ^1B1u | 2 | 0.9714763 | 26.43521 | 213214.394 | 92.71 |
| ^1B1u | 3 | 1.0056791 | 27.36592 | 220721.053 | 88.53 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1233366 | 3.35616 | 27069.265 | 99.54 |
| ^3B1u | 2 | 0.9146205 | 24.88809 | 200735.997 | 97.99 |
| ^3B1u | 3 | 0.9503524 | 25.86040 | 208578.234 | 97.33 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.1665048 | 4.53083 | 36543.576 | 92.02 |
| ^1B2g | 2 | 0.8585570 | 23.36252 | 188431.470 | 92.02 |
| ^1B2g | 3 | 1.0002626 | 27.21853 | 219532.265 | 91.16 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1381233 | 3.75853 | 30314.552 | 98.14 |
| ^3B2g | 2 | 0.8390127 | 22.83070 | 184142.010 | 97.08 |
| ^3B2g | 3 | 0.9850759 | 26.80528 | 216199.175 | 96.13 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.1665048 | 4.53083 | 36543.576 | 92.02 |
| ^1B3g | 2 | 0.8585570 | 23.36252 | 188431.470 | 92.02 |
| ^1B3g | 3 | 1.0002626 | 27.21853 | 219532.265 | 91.16 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1381233 | 3.75853 | 30314.552 | 98.14 |
| ^3B3g | 2 | 0.8390127 | 22.83070 | 184142.010 | 97.08 |
| ^3B3g | 3 | 0.9850759 | 26.80528 | 216199.175 | 96.13 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.9703345 | 26.40414 | 212963.798 | 92.94 |
| ^1Au | 2 | 0.9714760 | 26.43521 | 213214.324 | 92.71 |
| ^1Au | 3 | 1.1822800 | 32.17147 | 259480.462 | 91.94 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.9503482 | 25.86029 | 208577.325 | 97.33 |
| ^3Au | 2 | 0.9707709 | 26.41602 | 213059.582 | 96.89 |
| ^3Au | 3 | 1.1644247 | 31.68561 | 255561.683 | 96.16 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.3924423196
2 ^1Ag -198.2563083774
3 ^1Ag -198.2455558043
1 ^3Ag -198.4609808288
2 ^3Ag -198.3265572629
3 ^3Ag -198.2878468236
1 ^1B3u -199.2012084598
2 ^1B3u -198.3810873431
3 ^1B3u -198.3537132005
1 ^3B3u -199.2394154404
2 ^3B3u -198.4008915788
3 ^3B3u -198.3792890547
1 ^1B2u -199.2012084598
2 ^1B2u -198.3810873431
3 ^1B2u -198.3537132005
1 ^3B2u -199.2394154404
2 ^3B2u -198.4008915788
3 ^3B2u -198.3792890547
1 ^1B1g -198.2668187371
2 ^1B1g -198.2654369568
3 ^1B1g -198.1797329024
1 ^3B1g -198.2878471212
2 ^3B1g -198.2669124997
3 ^3B1g -198.1980028006
1 ^1B1u -198.8157998682
2 ^1B1u -198.3282394625
3 ^1B1u -198.2940366064
1 ^3B1u -199.1763790816
2 ^3B1u -198.3850952216
3 ^3B1u -198.3493633608
1 ^1B2g -199.1332109428
2 ^1B2g -198.4411587702
3 ^1B2g -198.2994531221
1 ^3B2g -199.1615924645
2 ^3B2g -198.4607029921
3 ^3B2g -198.3146397991
1 ^1B3g -199.1332109428
2 ^1B3g -198.4411587702
3 ^1B3g -198.2994531221
1 ^3B3g -199.1615924645
2 ^3B3g -198.4607029921
3 ^3B3g -198.3146397991
1 ^1Au -198.3293812582
2 ^1Au -198.3282397772
3 ^1Au -198.1174357418
1 ^3Au -198.3493675000
2 ^3Au -198.3289448345
3 ^3Au -198.1352910129
Total SCF energy: -198.7025089345
Total RSTAR energy: -199.2997157293
Total CCSD energy: -199.2901581459
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.3206129 | 8.72432 | 70366.402 | 0.14 |
| ^1Ag | 2 | 0.6942170 | 18.89061 | 152363.026 | 20.57 |
| ^1Ag | 3 | 0.8593291 | 23.38353 | 188600.935 | 6.38 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8262550 | 22.48354 | 181342.010 | 97.50 |
| ^3Ag | 2 | 0.9746395 | 26.52129 | 213908.640 | 98.52 |
| ^3Ag | 3 | 1.0218521 | 27.80601 | 224270.615 | 98.18 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.0894321 | 2.43357 | 19628.070 | 88.57 |
| ^1B3u | 2 | 0.6985981 | 19.00982 | 153324.569 | 10.55 |
| ^1B3u | 3 | 0.9516925 | 25.89687 | 208872.368 | 94.77 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.0558301 | 1.51921 | 12253.290 | 97.65 |
| ^3B3u | 2 | 0.6312768 | 17.17792 | 138549.239 | 22.39 |
| ^3B3u | 3 | 0.9047117 | 24.61846 | 198561.267 | 98.09 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.0894321 | 2.43357 | 19628.070 | 88.57 |
| ^1B2u | 2 | 0.6985981 | 19.00982 | 153324.569 | 10.55 |
| ^1B2u | 3 | 0.9516925 | 25.89687 | 208872.368 | 94.77 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.0558301 | 1.51921 | 12253.290 | 97.65 |
| ^3B2u | 2 | 0.6312768 | 17.17792 | 138549.239 | 22.39 |
| ^3B2u | 3 | 0.9047117 | 24.61846 | 198561.267 | 98.09 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.3173265 | 8.63489 | 69645.109 | 0.05 |
| ^1B1g | 2 | 0.8086921 | 22.00563 | 177487.396 | 0.40 |
| ^1B1g | 3 | 1.0586124 | 28.80631 | 232338.555 | 93.97 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.3122665 | 8.49720 | 68534.583 | 0.18 |
| ^3B1g | 2 | 0.7262887 | 19.76332 | 159401.939 | 1.05 |
| ^3B1g | 3 | 1.0251438 | 27.89558 | 224993.059 | 98.27 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.4823207 | 13.12462 | 105857.166 | 93.62 |
| ^1B1u | 2 | 0.7944086 | 21.61696 | 174352.540 | 0.47 |
| ^1B1u | 3 | 0.8276564 | 22.52168 | 181649.579 | 9.02 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1056261 | 2.87423 | 23182.241 | 99.51 |
| ^3B1u | 2 | 0.3300711 | 8.98169 | 72442.236 | 0.21 |
| ^3B1u | 3 | 0.3313531 | 9.01658 | 72723.609 | 0.32 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.1436786 | 3.90969 | 31533.804 | 82.67 |
| ^1B2g | 2 | 0.6432556 | 17.50388 | 141178.293 | 16.91 |
| ^1B2g | 3 | 0.8904215 | 24.22960 | 195424.929 | 93.71 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1271256 | 3.45926 | 27900.846 | 96.51 |
| ^3B2g | 2 | 0.5646060 | 15.36371 | 123916.696 | 33.71 |
| ^3B2g | 3 | 0.8624156 | 23.46752 | 189278.343 | 98.06 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.1436786 | 3.90969 | 31533.804 | 82.67 |
| ^1B3g | 2 | 0.6432556 | 17.50388 | 141178.293 | 16.91 |
| ^1B3g | 3 | 0.8904215 | 24.22960 | 195424.929 | 93.71 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1271256 | 3.45926 | 27900.846 | 96.51 |
| ^3B3g | 2 | 0.5646060 | 15.36371 | 123916.696 | 33.71 |
| ^3B3g | 3 | 0.8624156 | 23.46752 | 189278.343 | 98.06 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.3282571 | 8.93233 | 72044.104 | 0.05 |
| ^1Au | 2 | 0.7944086 | 21.61696 | 174352.540 | 0.47 |
| ^1Au | 3 | 0.9977429 | 27.14997 | 218979.263 | 94.68 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.3300712 | 8.98169 | 72442.255 | 0.21 |
| ^3Au | 2 | 0.7086236 | 19.28263 | 155524.894 | 1.11 |
| ^3Au | 3 | 0.9712987 | 26.43038 | 213175.418 | 98.36 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.9695452237
2 ^1Ag -198.5959411109
3 ^1Ag -198.4308290475
1 ^3Ag -198.4639031449
2 ^3Ag -198.3155186605
3 ^3Ag -198.2683060272
1 ^1B3u -199.2007260775
2 ^1B3u -198.5915599990
3 ^1B3u -198.3384656052
1 ^3B3u -199.2343280490
2 ^3B3u -198.6588813569
3 ^3B3u -198.3854464386
1 ^1B2u -199.2007260775
2 ^1B2u -198.5915599990
3 ^1B2u -198.3384656052
1 ^3B2u -199.2343280490
2 ^3B2u -198.6588813569
3 ^3B2u -198.3854464386
1 ^1B1g -198.9728316758
2 ^1B1g -198.4814660608
3 ^1B1g -198.2315457864
1 ^3B1g -198.9778916042
2 ^3B1g -198.5638694674
3 ^3B1g -198.2650143302
1 ^1B1u -198.8078374026
2 ^1B1u -198.4957495155
3 ^1B1u -198.4625017563
1 ^3B1u -199.1845320809
2 ^3B1u -198.9600870270
3 ^3B1u -198.9588050004
1 ^1B2g -199.1464795627
2 ^1B2g -198.6469025050
3 ^1B2g -198.3997366446
1 ^3B2g -199.1630325372
2 ^3B2g -198.7255521321
3 ^3B2g -198.4277425498
1 ^1B3g -199.1464795627
2 ^1B3g -198.6469025050
3 ^1B3g -198.3997366446
1 ^3B3g -199.1630325372
2 ^3B3g -198.7255521321
3 ^3B3g -198.4277425498
1 ^1Au -198.9619010529
2 ^1Au -198.4957495154
3 ^1Au -198.2924152019
1 ^3Au -198.9600869433
2 ^3Au -198.5815345828
3 ^3Au -198.3188594658
Total SCF energy: -198.7025089345
Total RSTAR energy: -199.2901581459
Total CC3 energy: -199.3163903069
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.1860915 | 5.06381 | 40842.365 | 0.06 |
| ^1Ag | 2 | 0.1913821 | 5.20777 | 42003.519 | 0.09 |
| ^1Ag | 3 | 0.6784497 | 18.46155 | 148902.492 | 2.66 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8230286 | 22.39575 | 180633.888 | 96.45 |
| ^3Ag | 2 | 0.9706217 | 26.41196 | 213026.829 | 97.23 |
| ^3Ag | 3 | 0.9995274 | 27.19852 | 219370.898 | 12.12 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.0836344 | 2.27581 | 18355.625 | 83.27 |
| ^1B3u | 2 | 0.5681467 | 15.46006 | 124693.795 | 13.85 |
| ^1B3u | 3 | 0.9464813 | 25.75507 | 207728.628 | 88.33 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.0555818 | 1.51246 | 12198.787 | 96.56 |
| ^3B3u | 2 | 0.4965255 | 13.51115 | 108974.741 | 27.23 |
| ^3B3u | 3 | 0.8968354 | 24.40413 | 196832.621 | 96.08 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.0836344 | 2.27581 | 18355.625 | 83.27 |
| ^1B2u | 2 | 0.5681467 | 15.46006 | 124693.795 | 13.85 |
| ^1B2u | 3 | 0.9464813 | 25.75507 | 207728.628 | 88.33 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.0555818 | 1.51246 | 12198.787 | 96.56 |
| ^3B2u | 2 | 0.4965255 | 13.51115 | 108974.741 | 27.23 |
| ^3B2u | 3 | 0.8968354 | 24.40413 | 196832.621 | 96.08 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.1860918 | 5.06382 | 40842.439 | 0.03 |
| ^1B1g | 2 | 0.5749509 | 15.64521 | 126187.146 | 0.08 |
| ^1B1g | 3 | 1.0087863 | 27.45047 | 221403.009 | 0.23 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.1783857 | 4.85412 | 39151.138 | 0.12 |
| ^3B1g | 2 | 0.4954650 | 13.48229 | 108742.003 | 0.25 |
| ^3B1g | 3 | 0.9975766 | 27.14544 | 218942.761 | 0.16 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.4597557 | 12.51059 | 100904.701 | 89.42 |
| ^1B1u | 2 | 0.5576646 | 15.17483 | 122393.239 | 0.08 |
| ^1B1u | 3 | 0.6272350 | 17.06793 | 137662.165 | 7.64 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1180682 | 3.21280 | 25912.974 | 99.45 |
| ^3B1u | 2 | 0.2018359 | 5.49223 | 44297.858 | 0.14 |
| ^3B1u | 3 | 0.2033591 | 5.53368 | 44632.152 | 0.66 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.1264597 | 3.44114 | 27754.690 | 72.41 |
| ^1B2g | 2 | 0.5227647 | 14.22515 | 114733.591 | 24.57 |
| ^1B2g | 3 | 0.8862621 | 24.11642 | 194512.046 | 89.78 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1182906 | 3.21885 | 25961.791 | 93.70 |
| ^3B2g | 2 | 0.4364472 | 11.87633 | 95789.090 | 45.94 |
| ^3B2g | 3 | 0.8583353 | 23.35649 | 188382.811 | 96.92 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.1264597 | 3.44114 | 27754.690 | 72.41 |
| ^1B3g | 2 | 0.5227647 | 14.22515 | 114733.591 | 24.57 |
| ^1B3g | 3 | 0.8862621 | 24.11642 | 194512.046 | 89.78 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1182906 | 3.21885 | 25961.791 | 93.70 |
| ^3B3g | 2 | 0.4364472 | 11.87633 | 95789.090 | 45.94 |
| ^3B3g | 3 | 0.8583353 | 23.35649 | 188382.811 | 96.92 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.1999510 | 5.44094 | 43884.178 | 0.03 |
| ^1Au | 2 | 0.5576627 | 15.17477 | 122392.815 | 0.08 |
| ^1Au | 3 | 0.9945002 | 27.06173 | 218267.566 | 91.55 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2018356 | 5.49223 | 44297.796 | 0.14 |
| ^3Au | 2 | 0.4723937 | 12.85449 | 103678.425 | 0.24 |
| ^3Au | 3 | 0.9646601 | 26.24974 | 211718.418 | 63.98 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -199.1302987963
2 ^1Ag -199.1250081909
3 ^1Ag -198.6379406287
1 ^3Ag -198.4933617473
2 ^3Ag -198.3457686470
3 ^3Ag -198.3168629401
1 ^1B3u -199.2327559270
2 ^1B3u -198.7482435663
3 ^1B3u -198.3699090288
1 ^3B3u -199.2608085417
2 ^3B3u -198.8198648485
3 ^3B3u -198.4195548898
1 ^1B2u -199.2327559270
2 ^1B2u -198.7482435663
3 ^1B2u -198.3699090288
1 ^3B2u -199.2608085417
2 ^3B2u -198.8198648485
3 ^3B2u -198.4195548898
1 ^1B1g -199.1302984586
2 ^1B1g -198.7414393603
3 ^1B1g -198.3076039609
1 ^3B1g -199.1380045957
2 ^3B1g -198.8209252811
3 ^3B1g -198.3188136786
1 ^1B1u -198.8566346548
2 ^1B1u -198.7587256712
3 ^1B1u -198.6891553251
1 ^3B1u -199.1983221089
2 ^3B1u -199.1145544110
3 ^3B1u -199.1130312567
1 ^1B2g -199.1899306327
2 ^1B2g -198.7936255954
3 ^1B2g -198.4301282045
1 ^3B2g -199.1980996816
2 ^3B2g -198.8799430971
3 ^3B2g -198.4580550557
1 ^1B3g -199.1899306327
2 ^1B3g -198.7936255954
3 ^1B3g -198.4301282045
1 ^3B3g -199.1980996816
2 ^3B3g -198.8799430971
3 ^3B3g -198.4580550557
1 ^1Au -199.1164392783
2 ^1Au -198.7587276033
3 ^1Au -198.3218900915
1 ^3Au -199.1145546964
2 ^3Au -198.8439966400
3 ^3Au -198.3517302045
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 30048.127 6092.800
Date and time (Linux) : Wed Oct 9 12:01:33 2019
Host name : nazare087.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 8 hours 20 minutes 49 seconds
Total wall time used in DALTON: 1 hour 41 minutes 33 seconds
Date and time (Linux) : Wed Oct 9 12:01:33 2019
Host name : nazare087.cluster
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