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BSE-PES/Data/diatomics/F2/TZ-FC/f2_f2-10.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 11:11:21 2019
Host name : nazare020.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/F2/TZ-FC
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
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=9.0 Atoms=2
F 0.0000000 0.0000000000 0.000
F 0.00000000 0.0000000000 1.000
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: N2/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 2
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: D(oo,h)
Symmetry Independent Centres
----------------------------
9 : 0.00000000 0.00000000 0.50000000 Isotope 1
The following elements were found: X Y Z
SYMGRP: Point group information
-------------------------------
@ Full point group is: D(oo,h)
@ Represented as: D2h
@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
Reflection in the xy-plane
* Group multiplication table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
E | E C2z C2y C2x i Oxy Oxz Oyz
C2z | C2z E C2x C2y Oxy i Oyz Oxz
C2y | C2y C2x E C2z Oxz Oyz i Oxy
C2x | C2x C2y C2z E Oyz Oxz Oxy i
i | i Oxy Oxz Oyz E C2z C2y C2x
Oxy | Oxy i Oyz Oxz C2z E C2x C2y
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
Oyz | Oyz Oxz Oxy i C2x C2y C2z E
* Character table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
Ag | 1 1 1 1 1 1 1 1
B3u | 1 -1 -1 1 -1 1 1 -1
B2u | 1 -1 1 -1 -1 1 -1 1
B1g | 1 1 -1 -1 1 1 -1 -1
B1u | 1 1 -1 -1 -1 -1 1 1
B2g | 1 -1 1 -1 1 -1 1 -1
B3g | 1 -1 -1 1 1 -1 -1 1
Au | 1 1 1 1 -1 -1 -1 -1
* Direct product table
| Ag B3u B2u B1g B1u B2g B3g Au
-----+----------------------------------------
Ag | Ag B3u B2u B1g B1u B2g B3g Au
B3u | B3u Ag B1g B2u B2g B1u Au B3g
B2u | B2u B1g Ag B3u B3g Au B1u B2g
B1g | B1g B2u B3u Ag Au B3g B2g B1u
B1u | B1u B2g B3g Au Ag B3u B2u B1g
B2g | B2g B1u Au B3g B3u Ag B1g B2u
B3g | B3g Au B1u B2g B2u B1g Ag B3u
Au | Au B3g B2g B1u B1g B2u B3u Ag
Isotopic Masses
---------------
F _1 18.998403
F _2 18.998403
Total mass: 37.996806 amu
Natural abundance: 100.000 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 1
Total number of atoms: 2
Basis set used is "cc-pVTZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
F 2 9.0000 47 35 [10s5p2d1f|4s3p2d1f]
----------------------------------------------------------------------
total: 2 18.0000 94 70
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.5000000000
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.5000000000
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
Symmetry Ag ( 1)
1 F z [ 3 - 6 ]/2
Symmetry B3u ( 2)
2 F x [ 1 + 4 ]/2
Symmetry B2u ( 3)
3 F y [ 2 + 5 ]/2
Symmetry B1u ( 5)
4 F z [ 3 + 6 ]/2
Symmetry B2g ( 6)
5 F x [ 1 - 4 ]/2
Symmetry B3g ( 7)
6 F y [ 2 - 5 ]/2
Interatomic separations (in Angstrom):
--------------------------------------
F _1 F _2
------ ------
F _1: 0.000000
F _2: 0.529177 0.000000
Max interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr)
between atoms 2 and 1, "F _2" and "F _1".
Min YX interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F _2 F _1 0.529177
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 2.660047 0.000000 1.000000 0.000000
IC 2.660047 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 189988.73 MHz ( 6.337342 cm-1)
@ Nuclear repulsion energy : 81.000000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 16 8 8 3 16 8 8 3
Symmetry Ag ( 1)
1 F s 1 + 2
2 F s 3 + 4
3 F s 5 + 6
4 F s 7 + 8
5 F pz 13 - 14
6 F pz 19 - 20
7 F pz 25 - 26
8 F dxx 27 + 28
9 F dyy 33 + 34
10 F dzz 37 + 38
11 F dxx 39 + 40
12 F dyy 45 + 46
13 F dzz 49 + 50
14 F fxxz 55 - 56
15 F fyyz 65 - 66
16 F fzzz 69 - 70
Symmetry B3u( 2)
17 F px 9 + 10
18 F px 15 + 16
19 F px 21 + 22
20 F dxz 31 - 32
21 F dxz 43 - 44
22 F fxxx 51 + 52
23 F fxyy 57 + 58
24 F fxzz 61 + 62
Symmetry B2u( 3)
25 F py 11 + 12
26 F py 17 + 18
27 F py 23 + 24
28 F dyz 35 - 36
29 F dyz 47 - 48
30 F fxxy 53 + 54
31 F fyyy 63 + 64
32 F fyzz 67 + 68
Symmetry B1g( 4)
33 F dxy 29 + 30
34 F dxy 41 + 42
35 F fxyz 59 - 60
Symmetry B1u( 5)
36 F s 1 - 2
37 F s 3 - 4
38 F s 5 - 6
39 F s 7 - 8
40 F pz 13 + 14
41 F pz 19 + 20
42 F pz 25 + 26
43 F dxx 27 - 28
44 F dyy 33 - 34
45 F dzz 37 - 38
46 F dxx 39 - 40
47 F dyy 45 - 46
48 F dzz 49 - 50
49 F fxxz 55 + 56
50 F fyyz 65 + 66
51 F fzzz 69 + 70
Symmetry B2g( 6)
52 F px 9 - 10
53 F px 15 - 16
54 F px 21 - 22
55 F dxz 31 + 32
56 F dxz 43 + 44
57 F fxxx 51 - 52
58 F fxyy 57 - 58
59 F fxzz 61 - 62
Symmetry B3g( 7)
60 F py 11 - 12
61 F py 17 - 18
62 F py 23 - 24
63 F dyz 35 + 36
64 F dyz 47 + 48
65 F fxxy 53 - 54
66 F fyyy 63 - 64
67 F fyzz 67 - 68
Symmetry Au ( 8)
68 F dxy 29 - 30
69 F dxy 41 - 42
70 F fxyz 59 + 60
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
All dipole components are zero by symmetry
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 405067 ( 13.1% )
HERMIT - Megabytes written: 4.644
Time used in TWOINT is 0.32 seconds
Total CPU time used in HERMIT: 0.34 seconds
Total wall time used in HERMIT: 0.11 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
*** Output from Huckel module :
Using EWMO model: F
Using EHT model: T
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
Huckel EHT eigenvalues for symmetry : 1
-26.837574 -2.327337 -0.439606
Huckel EHT eigenvalues for symmetry : 2
-1.061929
Huckel EHT eigenvalues for symmetry : 3
-1.061929
Huckel EHT eigenvalues for symmetry : 5
-26.486890 -1.188662 -0.090331
Huckel EHT eigenvalues for symmetry : 6
-0.398071
Huckel EHT eigenvalues for symmetry : 7
-0.398071
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 11:11:21 2019
Host name : nazare020.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
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 18 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -189.475015778 9.76D+00 -1.89D+02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.885947
@ MULPOP F _1 -0.00; F _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -191.869149136 2.84D+00 -2.39D+00 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.869038
@ MULPOP F _1 0.00; F _2 0.00;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -192.126343992 1.28D+00 -2.57D-01 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.901042
@ MULPOP F _1 -0.00; F _2 -0.00;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -192.168341329 1.45D-01 -4.20D-02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.891078
@ MULPOP F _1 -0.00; F _2 -0.00;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -192.170054940 3.53D-02 -1.71D-03 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.891460
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 6 -192.170124871 3.12D-03 -6.99D-05 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.891263
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -192.170125383 6.52D-04 -5.12D-07 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.891280
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 8 -192.170125394 3.44D-05 -1.11D-08 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.891275
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -192.170125394 2.46D-06 -3.54D-11 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.891275
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 10 -192.170125394 2.42D-07 5.68D-14 3 1 1 0 2 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -192.170125394097 2.42D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 18
Orbital occupations : 3 1 1 0 2 1 1 0
Sym Hartree-Fock orbital energies
1 Ag -26.90890114 -3.30840264 -1.38162794 0.65334205 0.74476594
1.66594610 2.35363287 3.23748953 5.62280124 6.67946678
7.13163377 8.61387730 9.86159203 14.12855207 19.09725822
22.74252987
2 B3u -1.95746123 0.56366722 2.58924489 3.22965604 6.33309554
7.60757360 8.32560163 10.85966246
3 B2u -1.95746123 0.56366722 2.58924489 3.22965604 6.33309554
7.60757360 8.32560163 10.85966246
4 B1g 1.66594610 6.67946678 8.61387730
5 B1u -26.72795590 -1.24904482 0.53540498 1.54076851 2.52752751
2.76623368 3.89900668 5.77712695 8.08526408 8.78021522
9.86235322 10.81999116 11.55829860 20.07425863 22.42991874
102.10450188
6 B2g -0.08376072 1.07753767 3.31508489 5.19708870 8.19798052
8.49966929 10.10648778 16.17608828
7 B3g -0.08376072 1.07753767 3.31508489 5.19708870 8.19798052
8.49966929 10.10648778 16.17608828
8 Au 2.76623368 8.08526408 11.55829860
E(LUMO) : 0.53540498 au (symmetry 5)
- E(HOMO) : -0.08376072 au (symmetry 7)
------------------------------------------
gap : 0.61916570 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.152 0.030
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -192.170125394097
@ Nuclear repulsion: 81.000000000000
@ Electronic energy: -273.170125394097
@ Final gradient norm: 0.000000242471
Date and time (Linux) : Wed Oct 9 11:11:21 2019
Host name : nazare020.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (Ag )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7025 -0.0724 0.0247 -0.0843 0.0041 0.0000 -0.0671
2 F :s 0.0114 0.6915 0.2745 -0.0478 -0.1425 0.0000 -0.5909
3 F :s 0.0038 -0.0578 0.0243 0.3430 -0.4279 -0.0000 1.1429
4 F :s -0.0068 -0.1999 0.1130 -1.6220 0.6206 -0.0000 -0.7113
5 F :pz -0.0276 -0.7190 0.8427 0.2527 0.1254 -0.0000 0.4256
6 F :pz 0.0210 0.3432 -0.2499 0.1595 0.0471 0.0000 -0.5275
7 F :pz 0.0103 0.2322 -0.2127 -0.6263 -1.8447 0.0000 1.4039
8 F :dxx -0.0016 -0.0106 0.0132 0.0479 -0.0249 -0.0112 0.0960
9 F :dyy -0.0016 -0.0106 0.0132 0.0479 -0.0249 0.0112 0.0960
10 F :dzz 0.0019 0.0256 -0.0203 0.0420 -0.0275 -0.0000 -0.0135
11 F :dxx 0.0009 -0.0202 0.0127 0.2624 -0.2202 -0.2687 0.6290
12 F :dyy 0.0009 -0.0202 0.0127 0.2624 -0.2202 0.2687 0.6290
13 F :dzz -0.0028 -0.0389 0.0148 0.4046 -0.0763 -0.0000 -0.3854
14 F :fxxz 0.0003 -0.0085 0.0031 -0.0191 -0.0080 0.0047 0.0162
15 F :fyyz 0.0003 -0.0085 0.0031 -0.0191 -0.0080 -0.0047 0.0162
16 F :fzzz -0.0005 -0.0143 0.0092 -0.0303 -0.0359 -0.0000 0.1409
Orbital 8 9 10 11 12 13
1 F :s -0.5773 -0.1939 0.0000 0.4116 0.0000 1.2274
2 F :s -2.5662 -0.9992 0.0000 1.4944 0.0000 3.6665
3 F :s 0.3663 -1.7251 -0.0000 -1.6485 -0.0000 -2.5513
4 F :s -0.4893 0.9836 -0.0000 -0.4796 -0.0000 -0.2339
5 F :pz -1.0763 1.6451 -0.0000 -0.1914 -0.0000 0.7849
6 F :pz 1.5278 -3.9891 0.0000 1.8253 0.0000 -5.2829
7 F :pz -0.0375 -1.3060 0.0000 -0.5953 0.0000 -0.2865
8 F :dxx 0.0861 -0.0657 0.2042 0.0167 0.3428 -0.2638
9 F :dyy 0.0861 -0.0657 -0.2042 0.0167 -0.3428 -0.2638
10 F :dzz 0.1565 -0.1430 -0.0000 -0.0702 -0.0000 -0.5420
11 F :dxx 0.5367 -0.5857 -0.1515 -0.2355 -0.1090 -0.8309
12 F :dyy 0.5367 -0.5857 0.1515 -0.2355 0.1090 -0.8309
13 F :dzz 0.8935 1.3630 -0.0000 0.2490 -0.0000 0.3738
14 F :fxxz -0.1115 0.0789 -0.2196 -0.0887 0.2432 0.6542
15 F :fyyz -0.1115 0.0789 0.2196 -0.0887 -0.2432 0.6542
16 F :fzzz -0.1888 0.0392 -0.0000 -0.5675 0.0000 0.4343
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.8499 -0.1748 -0.4351 -1.9071 -0.0000 0.2934 -0.3128
2 F :px -0.1629 -0.5276 1.3885 3.0875 0.0000 -1.6269 -2.4284
3 F :px -0.2381 0.7534 -0.1930 0.1821 -0.0000 0.1263 0.4011
4 F :dxz -0.0483 0.0324 0.0189 0.0540 -0.0000 0.6893 -0.2485
5 F :dxz -0.0260 0.0074 0.8381 -0.3521 0.0000 -0.5802 0.3140
6 F :fxxx 0.0007 0.0433 -0.0624 -0.2310 -0.1227 0.1763 0.4902
7 F :fxyy 0.0007 0.0433 -0.0624 -0.2310 0.3681 0.1763 0.4902
8 F :fxzz 0.0106 0.0446 -0.1207 -0.2892 -0.0000 0.3313 0.3693
Orbital 8
1 F :px -2.1010
2 F :px 1.6853
3 F :px 0.6513
4 F :dxz 0.0975
5 F :dxz -0.6630
6 F :fxxx -0.2921
7 F :fxyy -0.2921
8 F :fxzz 0.6690
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.8499 -0.1748 -0.4351 -1.9071 -0.0000 0.2934 -0.3128
2 F :py -0.1629 -0.5276 1.3885 3.0875 0.0000 -1.6269 -2.4284
3 F :py -0.2381 0.7534 -0.1930 0.1821 0.0000 0.1263 0.4011
4 F :dyz -0.0483 0.0324 0.0189 0.0540 -0.0000 0.6893 -0.2485
5 F :dyz -0.0260 0.0074 0.8381 -0.3521 0.0000 -0.5802 0.3140
6 F :fxxy 0.0007 0.0433 -0.0624 -0.2310 0.3681 0.1763 0.4902
7 F :fyyy 0.0007 0.0433 -0.0624 -0.2310 -0.1227 0.1763 0.4902
8 F :fyzz 0.0106 0.0446 -0.1207 -0.2892 -0.0000 0.3313 0.3693
Orbital 8
1 F :py -2.1010
2 F :py 1.6853
3 F :py 0.6513
4 F :dyz 0.0975
5 F :dyz -0.6630
6 F :fxxy -0.2921
7 F :fyyy -0.2921
8 F :fyzz 0.6690
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3
1 F :dxy 0.0224 -0.4084 0.6857
2 F :dxy 0.5373 0.3031 -0.2181
3 F :fxyz -0.0094 0.4393 0.4863
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7055 0.0039 0.0453 0.0845 -0.0472 -0.0000 -0.2447
2 F :s -0.0103 0.6202 0.3831 0.0170 0.0973 -0.0000 -1.3941
3 F :s 0.0138 -0.0188 -0.2687 -0.7620 0.2862 -0.0000 1.8598
4 F :s -0.0051 0.3817 16.3071 30.1594 -7.8048 0.0000 -25.8690
5 F :pz -0.0307 0.4325 0.1134 -0.2112 0.1056 0.0000 -0.7609
6 F :pz 0.0209 -0.0407 -0.1805 -1.5593 -1.1761 0.0000 1.2452
7 F :pz 0.0113 -0.1419 -4.6562 -6.5280 1.8941 -0.0000 5.3296
8 F :dxx -0.0002 0.0035 -0.0187 -0.0770 0.0233 -0.0084 0.1687
9 F :dyy -0.0002 0.0035 -0.0187 -0.0770 0.0233 0.0084 0.1687
10 F :dzz 0.0034 -0.0065 -0.0400 -0.0467 0.0783 0.0000 0.1355
11 F :dxx 0.0010 0.0049 -0.2991 -0.7824 0.5790 -0.6598 1.8063
12 F :dyy 0.0010 0.0049 -0.2991 -0.7824 0.5790 0.6598 1.8063
13 F :dzz 0.0013 -0.0181 -0.1709 -0.5999 -0.2081 -0.0000 1.5286
14 F :fxxz -0.0005 -0.0003 -0.0175 0.0405 0.1187 0.0668 -0.0434
15 F :fyyz -0.0005 -0.0003 -0.0175 0.0405 0.1187 -0.0668 -0.0434
16 F :fzzz -0.0012 0.0018 -0.0174 0.0342 0.1161 -0.0000 -0.0531
Orbital 8 9 10 11 12
1 F :s -0.2380 0.0000 0.3164 0.0406 0.3500
2 F :s -1.3632 0.0000 0.5276 -0.2098 0.5570
3 F :s 1.5527 0.0000 -4.5017 0.7222 -5.4651
4 F :s -8.8153 -0.0000 14.8112 6.2882 11.5029
5 F :pz 2.0540 0.0000 -0.7800 -0.1754 0.1999
6 F :pz -4.3202 -0.0000 2.7202 -1.0609 9.7613
7 F :pz 1.2534 0.0000 -2.3655 -1.2049 -2.2826
8 F :dxx -0.0409 -0.1915 -0.3799 -0.0640 -0.2227
9 F :dyy -0.0409 0.1915 -0.3799 -0.0640 -0.2227
10 F :dzz 0.5693 0.0000 -0.3542 -0.0184 -1.0948
11 F :dxx 1.2406 0.5745 -1.7154 -0.5105 -2.2509
12 F :dyy 1.2406 -0.5745 -1.7154 -0.5105 -2.2509
13 F :dzz 0.8108 0.0000 -2.2943 0.1364 -2.6621
14 F :fxxz 0.4369 -0.4717 -0.0222 0.7120 -1.2242
15 F :fyyz 0.4369 0.4717 -0.0222 0.7120 -1.2242
16 F :fzzz 0.3189 0.0000 0.2159 -0.1448 -0.8278
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.7073 -0.4353 -0.9008 -2.6969 -0.0000 0.9672 -0.8030
2 F :px 0.1687 -0.2042 -4.3794 11.0511 0.0000 1.4519 11.1359
3 F :px 0.7822 2.5168 -1.2588 0.7158 0.0000 0.6179 -0.2155
4 F :dxz 0.0172 -0.0192 0.1257 -0.3438 -0.0000 0.0713 -0.4516
5 F :dxz -0.0342 -0.4598 3.4251 -3.6419 -0.0000 -2.0779 -3.0122
6 F :fxxx 0.0017 0.0356 0.0181 -0.3695 -0.1838 0.0979 -0.8685
7 F :fxyy 0.0017 0.0356 0.0181 -0.3695 0.5515 0.0979 -0.8685
8 F :fxzz 0.0007 0.0728 -0.1881 -0.0257 0.0000 0.8046 -0.2206
Orbital 8
1 F :px 3.2289
2 F :px -1.8275
3 F :px -0.3743
4 F :dxz -1.8335
5 F :dxz -1.1895
6 F :fxxx 0.3017
7 F :fxyy 0.3017
8 F :fxzz 1.0880
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.7073 -0.4353 -0.9008 -2.6969 -0.0000 0.9672 -0.8030
2 F :py 0.1687 -0.2042 -4.3794 11.0511 0.0000 1.4519 11.1359
3 F :py 0.7822 2.5168 -1.2588 0.7158 0.0000 0.6179 -0.2155
4 F :dyz 0.0172 -0.0192 0.1257 -0.3438 0.0000 0.0713 -0.4516
5 F :dyz -0.0342 -0.4598 3.4251 -3.6419 -0.0000 -2.0779 -3.0122
6 F :fxxy 0.0017 0.0356 0.0181 -0.3695 0.5515 0.0979 -0.8685
7 F :fyyy 0.0017 0.0356 0.0181 -0.3695 -0.1838 0.0979 -0.8685
8 F :fyzz 0.0007 0.0728 -0.1881 -0.0257 0.0000 0.8046 -0.2206
Orbital 8
1 F :py 3.2289
2 F :py -1.8275
3 F :py -0.3743
4 F :dyz -1.8335
5 F :dyz -1.1895
6 F :fxxy 0.3017
7 F :fyyy 0.3017
8 F :fyzz 1.0880
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3
1 F :dxy 0.0168 -0.3829 0.9921
2 F :dxy 1.3195 1.1490 0.5314
3 F :fxyz -0.1336 -0.9434 -1.2546
Total CPU time used in SIRIUS : 0.19 seconds
Total wall time used in SIRIUS : 0.04 seconds
Date and time (Linux) : Wed Oct 9 11:11:21 2019
Host name : nazare020.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.9089
Freezing HF-orbital 36 of symmetry 5 and with orbital energy -26.7280
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 68
Number of t2 amplitudes : 12107
Total number of amplitudes in ccsd : 12175
Iter. 1: Coupled cluster MP2 energy : -192.6452076639852464
Iter. 1: Coupled cluster CC2 energy : -192.6451935813663283
Iter. 2: Coupled cluster CC2 energy : -192.6465301484084023
Iter. 3: Coupled cluster CC2 energy : -192.6466434360415292
Iter. 4: Coupled cluster CC2 energy : -192.6466253993413886
Iter. 5: Coupled cluster CC2 energy : -192.6466271882650858
Iter. 6: Coupled cluster CC2 energy : -192.6466276352798843
Iter. 7: Coupled cluster CC2 energy : -192.6466276635942450
Iter. 8: Coupled cluster CC2 energy : -192.6466276579299972
CC2 energy converged to within 0.10D-07 is -192.646627657930
Final 2-norm of the CC vector function: 5.18813282D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -192.1701253941
Total MP2 energy: -192.6452076640
Total CC2 energy: -192.6466276579
+--------------------------------------------+
! 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: 12175
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 62
Start vector guessed from diagonal
... selected element no. 55
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 0.7472813264 20.3345592845
2 0.9243038088 25.1515860676
3 1.2356421792 33.6235340854
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -191.899346331570769
@@ 1 2 -191.722323849144402
@@ 1 3 -191.410985478688843
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.3346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5712 %
Double Excitation Contribution : 1.4288 %
||T1||/||T2|| : 8.3059
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | -0.701443 |
| 7 7 | 1 1 | 62 | | 0.701443 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.033432 |
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.033432 |
| 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | 0.034497 |
| 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | -0.034497 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.198566
Printed all double excitations greater than 0.023907
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.1516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1464 %
Double Excitation Contribution : 2.8536 %
||T1||/||T2|| : 5.8347
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | 0.678206 |
| 7 7 | 1 1 | 62 | | 0.678207 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | -0.038126 |
| 7 6 7 6 | 1 1 1 1 | 62 55 | 1946 | -0.062121 |
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.038124 |
| 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | -0.049685 |
| 3 2 7 6 | 1 1 1 1 | 63 56 | 8028 | -0.067069 |
| 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | -0.049684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.197126
Printed all double excitations greater than 0.033785
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.6235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.5049 %
Double Excitation Contribution : 94.4951 %
||T1||/||T2|| : 0.2414
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 41 | | 0.231885 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.686361 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.686361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9980
Printed all single excitations greater than 0.046925
Printed all double excitations greater than 0.194417
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24282
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 62
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6766229689 18.4118475718
2 0.7118676760 19.3709048395
3 1.2742852679 34.6750660170
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -191.970004689037467
@@ 1 2 -191.934759981886288
@@ 1 3 -191.372342390062045
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.4118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6421 %
Double Excitation Contribution (+/-): 0.1864 % / 0.1715 %
||T1||/||T2|| : 16.6848
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | 0.700875 |
| 7 7 | 1 1 | 62 | | 0.700875 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.022677 |
| 3 2 7 6 | 1 1 1 1 | 63 56 | (+) 8028 | -0.015402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.199642
Printed all double excitations greater than 0.011965
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5518 %
Double Excitation Contribution (+/-): 0.1185 % / 0.3298 %
||T1||/||T2|| : 14.9028
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | -0.704421 |
| 7 7 | 1 1 | 62 | | 0.704421 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | 0.026484 |
| 3 2 7 6 | 1 1 1 1 | 63 56 | (-) 8028 | 0.021809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9968
Printed all single excitations greater than 0.199551
Printed all double excitations greater than 0.013390
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.6751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4459 %
Double Excitation Contribution (+/-): 0.5429 % / 1.0112 %
||T1||/||T2|| : 7.9589
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.292133 |
| 5 5 | 1 1 | 41 | | 0.934991 |
+-----------------------------------------------------------------------------+
| 6 5 6 5 | 1 1 1 1 | 55 41 | (+) 1526 | -0.029654 |
| 6 5 6 5 | 1 1 1 1 | 55 41 | (-) 1526 | -0.045840 |
| 7 5 7 5 | 1 1 1 1 | 62 41 | (+) 1932 | -0.029654 |
| 7 5 7 5 | 1 1 1 1 | 62 41 | (-) 1932 | -0.045840 |
| 3 2 7 6 | 1 1 1 1 | 63 56 | (+) 8028 | -0.040474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.198440
Printed all double excitations greater than 0.024933
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 38
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2646882689 7.2025341809
2 1.2144712714 33.0474443773
3 1.3836004206 37.6496826367
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -192.381939389030691
@@ 2 2 -191.432156386555164
@@ 2 3 -191.263027237379646
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9491 %
Double Excitation Contribution : 3.0509 %
||T1||/||T2|| : 5.6371
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 | 38 | | 0.983206 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | 0.037053 |
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.097125 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.081229 |
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.034980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.196925
Printed all double excitations greater than 0.034934
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.0474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5339 %
Double Excitation Contribution : 8.4661 %
||T1||/||T2|| : 3.2881
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 39 | | -0.954301 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 10 9 1 1 | 47 49 | 2639 | 0.077130 |
| 8 5 7 5 | 3 9 1 1 | 54 49 | 2646 | 0.059504 |
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.189910 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | -0.118839 |
| 3 3 6 5 | 3 4 1 1 | 26 35 | 10680 | -0.072929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.191347
Printed all double excitations greater than 0.058193
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.6497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2536 %
Double Excitation Contribution : 97.7464 %
||T1||/||T2|| : 0.1518
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 8 | | 0.148736 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | 0.368801 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | -0.294366 |
| 2 1 7 7 | 4 4 1 1 | 34 45 | 11058 | 0.848196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.030024
Printed all double excitations greater than 0.197734
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 38
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2449109646 6.6643663560
2 1.1797949489 32.1038536442
3 1.3817207153 37.5985332539
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -192.401716693290041
@@ 2 2 -191.466832709005388
@@ 2 3 -191.264906942665931
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0625 %
Double Excitation Contribution (+/-): 0.2920 % / 0.6454 %
||T1||/||T2|| : 10.2797
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 | 38 | | 0.992050 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.041333 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | -0.034567 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.040204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.199060
Printed all double excitations greater than 0.019364
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.1039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6091 %
Double Excitation Contribution (+/-): 0.3572 % / 1.0337 %
||T1||/||T2|| : 8.4201
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 39 | | 0.981582 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.030723 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | -0.029251 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.027376 |
| 5 5 6 5 | 10 9 1 1 | 47 49 | (-) 2639 | 0.029792 |
| 8 5 7 5 | 3 9 1 1 | 54 49 | (-) 2646 | 0.029829 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | -0.048848 |
| 3 3 6 5 | 3 4 1 1 | 26 35 | (-) 10680 | -0.030241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.198604
Printed all double excitations greater than 0.023587
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.5985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 41.3105 %
Double Excitation Contribution (+/-): 0.1865 % / 58.5030 %
||T1||/||T2|| : 0.8390
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 8 | | -0.636385 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | -0.532784 |
| 2 1 7 7 | 4 4 1 1 | 34 45 | (-) 11058 | 0.537908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.128546
Printed all double excitations greater than 0.153218
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 41
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2646884062 7.2025379176
2 1.2144713085 33.0474453867
3 1.3836003355 37.6496803214
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -192.381939251708388
@@ 3 2 -191.432156349461934
@@ 3 3 -191.263027322465177
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9491 %
Double Excitation Contribution : 3.0509 %
||T1||/||T2|| : 5.6371
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 | 41 | | 0.983206 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | 0.037053 |
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.081229 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.097125 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.034980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.196925
Printed all double excitations greater than 0.034934
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.0474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5339 %
Double Excitation Contribution : 8.4661 %
||T1||/||T2|| : 3.2881
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 42 | | -0.954301 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 5 13 1 1 | 35 53 | 2843 | 0.059506 |
| 5 5 7 5 | 2 13 1 1 | 42 53 | 2850 | 0.077132 |
| 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | -0.118839 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.189910 |
| 2 1 7 6 | 1 7 1 1 | 31 45 | 11055 | -0.072929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.191347
Printed all double excitations greater than 0.058193
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.6497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2542 %
Double Excitation Contribution : 97.7458 %
||T1||/||T2|| : 0.1519
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 8 | | 0.148755 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | -0.294479 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | 0.368865 |
| 4 2 5 5 | 3 4 1 1 | 23 35 | 10677 | 0.848214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.030028
Printed all double excitations greater than 0.197733
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 41
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2449109757 6.6643666566
2 1.1797944430 32.1038398760
3 1.3817206501 37.5985314807
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -192.401716682246160
@@ 3 2 -191.466833214974997
@@ 3 3 -191.264907007830629
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0625 %
Double Excitation Contribution (+/-): 0.2921 % / 0.6454 %
||T1||/||T2|| : 10.2797
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 | 41 | | 0.992050 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.040204 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.041333 |
| 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | 0.034567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.199060
Printed all double excitations greater than 0.019364
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.1038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6091 %
Double Excitation Contribution (+/-): 0.3572 % / 1.0337 %
||T1||/||T2|| : 8.4201
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 42 | | -0.981582 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | -0.027375 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | -0.030722 |
| 7 5 5 5 | 5 13 1 1 | 35 53 | (-) 2843 | -0.029830 |
| 5 5 7 5 | 2 13 1 1 | 42 53 | (-) 2850 | -0.029793 |
| 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | -0.029251 |
| 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | 0.048848 |
| 2 1 7 6 | 1 7 1 1 | 31 45 | (-) 11055 | 0.030241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.198604
Printed all double excitations greater than 0.023587
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.5985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 41.3094 %
Double Excitation Contribution (+/-): 0.1890 % / 58.5016 %
||T1||/||T2|| : 0.8390
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 8 | | 0.636376 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.532794 |
| 4 2 5 5 | 3 4 1 1 | 23 35 | (-) 10677 | -0.537895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.128545
Printed all double excitations greater than 0.153220
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10938
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7394920927 20.1226034559
2 0.7472811792 20.3345552791
3 1.2386841281 33.7063097242
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -191.907135565185200
@@ 4 2 -191.899346478766887
@@ 4 3 -191.407943529841049
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.1226 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3962 %
Double Excitation Contribution : 1.6038 %
||T1||/||T2|| : 7.8327
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 | 31 | | 0.700640 |
| 7 6 | 1 1 | 24 | | -0.700640 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.029986 |
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.029986 |
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.029986 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.029986 |
| 6 1 3 5 | 2 3 1 1 | 15 45 | 9991 | 0.028364 |
| 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | 0.028364 |
| 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | -0.028364 |
| 3 2 6 6 | 1 3 1 1 | 24 58 | 10481 | -0.028364 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.198390
Printed all double excitations greater than 0.025328
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9711 %
Double Excitation Contribution : 2.0289 %
||T1||/||T2|| : 6.9489
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 | 31 | | 0.699304 |
| 7 6 | 1 1 | 24 | | 0.699304 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.028850 |
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.036465 |
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | -0.030201 |
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.030201 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.036465 |
| 6 1 3 5 | 2 3 1 1 | 15 45 | 9991 | -0.028744 |
| 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | -0.040040 |
| 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | -0.040040 |
| 3 2 6 6 | 1 3 1 1 | 24 58 | 10481 | -0.028744 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.197961
Printed all double excitations greater than 0.028488
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.7063 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0785 %
Double Excitation Contribution : 99.9215 %
||T1||/||T2|| : 0.0280
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | 0.019531 |
| 7 6 | 1 1 | 24 | | 0.019531 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | 0.999408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9998
Printed all single excitations greater than 0.005602
Printed all double excitations greater than 0.199922
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21839
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7118676760 19.3709048395
2 0.7387409726 20.1021644377
3 1.2386803066 33.7062057360
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -191.934759981886572
@@ 4 2 -191.907886685307091
@@ 4 3 -191.407947351339374
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.3709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5518 %
Double Excitation Contribution (+/-): 0.1185 % / 0.3298 %
||T1||/||T2|| : 14.9028
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 | 31 | | 0.704421 |
| 7 6 | 1 1 | 24 | | 0.704421 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.014786 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.014786 |
| 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | 0.013583 |
| 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | 0.013583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9966
Printed all single excitations greater than 0.199551
Printed all double excitations greater than 0.013390
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4206 %
Double Excitation Contribution (+/-): 0.1236 % / 0.4558 %
||T1||/||T2|| : 13.0988
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 | 31 | | 0.704310 |
| 7 6 | 1 1 | 24 | | -0.704310 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | -0.018209 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.018209 |
| 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | -0.019841 |
| 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | 0.019841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9968
Printed all single excitations greater than 0.199420
Printed all double excitations greater than 0.015224
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.7062 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3089 %
Double Excitation Contribution (+/-): 0.0005 % / 99.6906 %
||T1||/||T2|| : 0.0557
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | -0.038711 |
| 7 6 | 1 1 | 24 | | 0.038711 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.998297 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9998
Printed all single excitations greater than 0.011116
Printed all double excitations greater than 0.199691
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11962
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 63
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 0.2388509159 6.4994640402
2 0.2786348506 7.5820399752
3 1.3515083676 36.7764134547
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -192.407776742077715
@@ 5 2 -192.367992807284566
@@ 5 3 -191.295119290294423
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9234 %
Double Excitation Contribution : 2.0766 %
||T1||/||T2|| : 6.8671
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 | 56 | | 0.699261 |
| 3 7 | 1 1 | 63 | | -0.699261 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | -0.033684 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.063197 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | 0.033684 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | 0.063197 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.197913
Printed all double excitations greater than 0.028821
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5719 %
Double Excitation Contribution : 2.4281 %
||T1||/||T2|| : 6.3391
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 | 56 | | 0.697369 |
| 3 7 | 1 1 | 63 | | 0.697370 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | -0.050965 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.065308 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | -0.050963 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.065307 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.197557
Printed all double excitations greater than 0.031165
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.7764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.8004 %
Double Excitation Contribution : 89.1996 %
||T1||/||T2|| : 0.3480
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 43 | | 0.282565 |
| 5 1 | 1 2 | 15 | | 0.160865 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 7 2 1 1 | 38 39 | 6782 | 0.666067 |
| 4 5 6 7 | 3 2 1 1 | 41 42 | 9863 | 0.666064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9965
Printed all single excitations greater than 0.065728
Printed all double excitations greater than 0.188891
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 23855
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 63
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 0.1934009461 5.2627074498
2 0.2212440969 6.0203581247
3 1.3070669268 35.5671003339
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -192.453226711871707
@@ 5 2 -192.425383561038188
@@ 5 3 -191.339560731108406
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4651 %
Double Excitation Contribution (+/-): 0.1893 % / 0.3456 %
||T1||/||T2|| : 13.6369
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 | 56 | | 0.703187 |
| 3 7 | 1 1 | 63 | | 0.703188 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 56 | (+) 3802 | -0.020555 |
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | 0.016386 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.019420 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | 0.016385 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.019420 |
| 2 7 7 6 | 1 1 1 1 | 31 24 | (+) 11406 | 0.020555 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.199464
Printed all double excitations greater than 0.014627
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4028 %
Double Excitation Contribution (+/-): 0.1636 % / 0.4336 %
||T1||/||T2|| : 12.9014
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 | 56 | | -0.704244 |
| 3 7 | 1 1 | 63 | | 0.704250 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | -0.024453 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.019821 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | 0.024454 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.019822 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9969
Printed all single excitations greater than 0.199402
Printed all double excitations greater than 0.015456
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.5671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4438 %
Double Excitation Contribution (+/-): 0.2975 % / 1.2587 %
||T1||/||T2|| : 7.9535
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 43 | | 0.849617 |
| 5 1 | 1 2 | 15 | | 0.498197 |
+-----------------------------------------------------------------------------+
| 5 5 1 5 | 13 3 1 1 | 13 43 | (-) 2911 | 0.031747 |
| 5 5 1 5 | 6 3 2 1 | 20 43 | (-) 2918 | 0.031747 |
| 2 5 5 6 | 7 2 1 1 | 38 39 | (-) 6782 | -0.047442 |
| 4 5 6 7 | 3 2 1 1 | 41 42 | (-) 9863 | -0.047448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.198438
Printed all double excitations greater than 0.024950
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 39
Start vector guessed from diagonal
... selected element no. 40
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3214920179 8.7482428199
2 0.4160671563 11.3217632466
3 1.1914107340 32.4199352335
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -192.325135640014082
@@ 6 2 -192.230560501653400
@@ 6 3 -191.455216923974973
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7482 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7112 %
Double Excitation Contribution : 2.2888 %
||T1||/||T2|| : 6.5339
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 | 39 | | 0.955161 |
| 1 6 | 2 1 | 40 | | -0.250654 |
+-----------------------------------------------------------------------------+
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.035346 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.071323 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.055729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.197698
Printed all double excitations greater than 0.030257
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3761 %
Double Excitation Contribution : 2.6239 %
||T1||/||T2|| : 6.0919
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 | 39 | | 0.244940 |
| 1 6 | 2 1 | 40 | | 0.954286 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | -0.037626 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.040638 |
| 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | -0.077924 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | -0.066036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.197359
Printed all double excitations greater than 0.032397
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.4199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1799 %
Double Excitation Contribution : 1.8201 %
||T1||/||T2|| : 7.3446
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 3 1 | 41 | | 0.700456 |
| 4 7 | 1 1 | 52 | | 0.700457 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | 0.042988 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.042982 |
| 3 7 6 5 | 2 5 1 1 | 25 35 | 10679 | 0.042920 |
| 2 5 7 7 | 3 5 1 1 | 33 45 | 11057 | 0.042984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.198172
Printed all double excitations greater than 0.026982
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 39
Start vector guessed from diagonal
... selected element no. 40
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2926092749 7.9623034014
2 0.4076849141 11.0936708350
3 1.1601626309 31.5696310957
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -192.354018383078625
@@ 6 2 -192.238942743798077
@@ 6 3 -191.486465027019705
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9623 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3533 %
Double Excitation Contribution (+/-): 0.1969 % / 0.4498 %
||T1||/||T2|| : 12.3943
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 | 39 | | 0.972854 |
| 1 6 | 2 1 | 40 | | -0.206215 |
+-----------------------------------------------------------------------------+
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.028594 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | (+) 6372 | -0.022233 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | 0.027899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.199352
Printed all double excitations greater than 0.016084
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1667 %
Double Excitation Contribution (+/-): 0.2536 % / 0.5797 %
||T1||/||T2|| : 10.9092
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 | 39 | | 0.203193 |
| 1 6 | 2 1 | 40 | | 0.972863 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | 0.035914 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | (+) 6440 | -0.029424 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | 0.033227 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.199165
Printed all double excitations greater than 0.018257
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.5696 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5370 %
Double Excitation Contribution (+/-): 0.1469 % / 0.3160 %
||T1||/||T2|| : 14.6629
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 3 1 | 41 | | 0.696440 |
| 4 7 | 1 1 | 52 | | -0.696124 |
+-----------------------------------------------------------------------------+
| 3 7 6 5 | 2 5 1 1 | 25 35 | (+) 10679 | 0.021740 |
| 3 7 6 5 | 2 5 1 1 | 25 35 | (-) 10679 | -0.016138 |
| 2 5 7 7 | 3 5 1 1 | 33 45 | (-) 11057 | 0.015350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.199536
Printed all double excitations greater than 0.013608
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 42
Start vector guessed from diagonal
... selected element no. 43
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3214920382 8.7482433714
2 0.4160671560 11.3217632400
3 1.1914107296 32.4199351160
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -192.325135619748664
@@ 7 2 -192.230560501894416
@@ 7 3 -191.455216928292089
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7482 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7112 %
Double Excitation Contribution : 2.2888 %
||T1||/||T2|| : 6.5339
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 | 42 | | 0.955161 |
| 1 7 | 2 1 | 43 | | -0.250653 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.035346 |
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.055729 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.071322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.197698
Printed all double excitations greater than 0.030257
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3761 %
Double Excitation Contribution : 2.6239 %
||T1||/||T2|| : 6.0919
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 | 42 | | 0.244941 |
| 1 7 | 2 1 | 43 | | 0.954286 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.040638 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | -0.037626 |
| 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | -0.066036 |
| 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | -0.077924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.197359
Printed all double excitations greater than 0.032397
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.4199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1797 %
Double Excitation Contribution : 1.8203 %
||T1||/||T2|| : 7.3441
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 3 1 | 44 | | 0.700454 |
| 4 6 | 1 1 | 39 | | -0.700457 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | 0.042979 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | -0.042983 |
| 4 6 5 5 | 2 5 1 1 | 22 35 | 10676 | -0.042991 |
| 3 5 6 6 | 7 8 1 1 | 30 45 | 11054 | -0.042940 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.198171
Printed all double excitations greater than 0.026984
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 42
Start vector guessed from diagonal
... selected element no. 43
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2926094700 7.9623087109
2 0.4076848630 11.0936694427
3 1.1601633465 31.5696505678
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -192.354018187957450
@@ 7 2 -192.238942794967215
@@ 7 3 -191.486464311434645
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9623 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3532 %
Double Excitation Contribution (+/-): 0.1969 % / 0.4498 %
||T1||/||T2|| : 12.3943
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 | 42 | | 0.972853 |
| 1 7 | 2 1 | 43 | | -0.206218 |
+-----------------------------------------------------------------------------+
| 2 7 5 6 | 2 4 1 1 | 33 27 | (+) 5163 | 0.022234 |
| 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | 0.027901 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.028595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.199352
Printed all double excitations greater than 0.016084
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1667 %
Double Excitation Contribution (+/-): 0.2536 % / 0.5797 %
||T1||/||T2|| : 10.9092
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 | 42 | | 0.203193 |
| 1 7 | 2 1 | 43 | | 0.972863 |
+-----------------------------------------------------------------------------+
| 5 7 2 6 | 2 5 1 1 | 16 28 | (+) 5200 | 0.029424 |
| 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | 0.033227 |
| 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | 0.035913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.199165
Printed all double excitations greater than 0.018257
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.5697 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5372 %
Double Excitation Contribution (+/-): 0.1469 % / 0.3159 %
||T1||/||T2|| : 14.6659
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 3 1 | 44 | | -0.696284 |
| 4 6 | 1 1 | 39 | | -0.696284 |
+-----------------------------------------------------------------------------+
| 1 5 5 7 | 2 4 1 1 | 44 44 | (+) 3011 | -0.021720 |
| 4 6 5 5 | 2 5 1 1 | 22 35 | (-) 10676 | 0.015345 |
| 3 5 6 6 | 7 8 1 1 | 30 45 | (-) 11054 | -0.016111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.199537
Printed all double excitations greater than 0.013606
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10938
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2388508456 6.4994621290
2 0.2437571683 6.6329699597
3 1.3562946673 36.9066552943
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -192.407776812311539
@@ 8 2 -192.402870489660899
@@ 8 3 -191.290332990613592
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9234 %
Double Excitation Contribution : 2.0766 %
||T1||/||T2|| : 6.8671
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 | 31 | | 0.699268 |
| 3 6 | 1 1 | 24 | | 0.699254 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.049672 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | -0.047205 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.047206 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.049673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.197913
Printed all double excitations greater than 0.028821
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0566 %
Double Excitation Contribution : 1.9434 %
||T1||/||T2|| : 7.1032
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 | 31 | | 0.699691 |
| 3 6 | 1 1 | 24 | | -0.699677 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.049804 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.043470 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.043471 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.049804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.198047
Printed all double excitations greater than 0.027881
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.9067 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0095 %
Double Excitation Contribution : 99.9905 %
||T1||/||T2|| : 0.0098
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | -0.006339 |
| 2 7 | 2 1 | 32 | | -0.002465 |
| 3 6 | 1 1 | 24 | | 0.006338 |
| 3 6 | 2 1 | 25 | | 0.002465 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 3 2 1 1 | 41 39 | 4646 | 0.707048 |
| 3 5 5 6 | 7 5 1 1 | 38 42 | 7721 | -0.707092 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.002000
Printed all double excitations greater than 0.199990
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21839
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2212441313 6.0203590609
2 0.2451246902 6.6701821242
3 1.3562497831 36.9054339321
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -192.425383526634988
@@ 8 2 -192.401502967736207
@@ 8 3 -191.290377874848417
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4028 %
Double Excitation Contribution (+/-): 0.1636 % / 0.4336 %
||T1||/||T2|| : 12.9016
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 | 31 | | 0.704247 |
| 3 6 | 1 1 | 24 | | 0.704247 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.022756 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.021516 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.021516 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.022756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9969
Printed all single excitations greater than 0.199402
Printed all double excitations greater than 0.015456
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3357 %
Double Excitation Contribution (+/-): 0.1749 % / 0.4894 %
||T1||/||T2|| : 12.2283
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 | 31 | | 0.704248 |
| 3 6 | 1 1 | 24 | | -0.704248 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.023152 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.023841 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.023841 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.023152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9971
Printed all single excitations greater than 0.199335
Printed all double excitations greater than 0.016301
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.9054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0158 %
Double Excitation Contribution (+/-): 83.5089 % / 16.4752 %
||T1||/||T2|| : 0.0126
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.004610 |
| 2 7 | 2 1 | 32 | | -0.005412 |
| 2 7 | 3 1 | 33 | | 0.005327 |
| 3 6 | 1 1 | 24 | | -0.004610 |
| 3 6 | 2 1 | 25 | | 0.005412 |
| 3 6 | 3 1 | 26 | | -0.005327 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 3 2 1 1 | 41 39 | (+) 4646 | 0.913832 |
| 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | 0.287011 |
| 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | -0.287011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.002516
Printed all double excitations greater than 0.199984
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 68
Number of t2 amplitudes : 12107
Total number of amplitudes in ccsd : 12175
Iter. 1: Coupled cluster RSTAR energy : -192.6466276579299972
Iter. 1: Coupled cluster CCSD energy : -192.6394929197622048
Iter. 2: Coupled cluster CCSD energy : -192.6449471116334280
Iter. 3: Coupled cluster CCSD energy : -192.6451730961271380
Iter. 4: Coupled cluster CCSD energy : -192.6450385359746349
Iter. 5: Coupled cluster CCSD energy : -192.6450316164068113
Iter. 6: Coupled cluster CCSD energy : -192.6450287961010872
Iter. 7: Coupled cluster CCSD energy : -192.6450282226769275
Iter. 8: Coupled cluster CCSD energy : -192.6450281819571728
Iter. 9: Coupled cluster CCSD energy : -192.6450282269998411
Iter. 10: Coupled cluster CCSD energy : -192.6450282214511560
CCSD energy converged to within 0.10D-07 is -192.645028221451
Final 2-norm of the CC vector function: 3.63114897D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -192.1701253941
Total RSTAR energy: -192.6466276579
Total CCSD energy: -192.6450282215
+--------------------------------------------+
! 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: 12175
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
2 9.27107128D-01 3.12459022D-03 *** CCRED WARNING **** COMPLEX VALUE.
3 9.27107128D-01-3.12459022D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.74137426
2 0.92710713
3 0.92710713
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.00312459
3 -0.00312459
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6602807282 17.9671525827
2 0.6928832457 18.8543122119
3 0.7511018395 20.4385207347
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -191.984747493205049
@@ 1 2 -191.952144975733574
@@ 1 3 -191.893926381979412
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.9672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4315 %
Double Excitation Contribution : 99.5685 %
||T1||/||T2|| : 0.0658
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | -0.045796 |
| 7 7 | 1 1 | 62 | | -0.045796 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | 0.416218 |
| 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | 0.416218 |
| 2 3 7 6 | 1 1 1 1 | 31 24 | 11893 | 0.751159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.013138
Printed all double excitations greater than 0.199568
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.4622 %
Double Excitation Contribution : 71.5378 %
||T1||/||T2|| : 0.6308
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | -0.376817 |
| 7 7 | 1 1 | 62 | | 0.376817 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | 0.489765 |
| 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | -0.489765 |
| 1 1 6 6 | 1 1 1 1 | 39 39 | 9214 | -0.201877 |
| 1 1 6 6 | 2 1 1 1 | 40 39 | 9253 | 0.205310 |
| 1 1 7 7 | 1 1 1 1 | 42 42 | 10822 | 0.201877 |
| 1 1 7 7 | 2 1 1 1 | 43 42 | 10864 | -0.205310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.106700
Printed all double excitations greater than 0.169160
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4385 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.2226 %
Double Excitation Contribution : 25.7774 %
||T1||/||T2|| : 1.6969
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | -0.608683 |
| 7 7 | 1 1 | 62 | | 0.608683 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | -0.103350 |
| 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | 0.103350 |
| 1 1 6 6 | 1 1 1 1 | 39 39 | 9214 | 0.211744 |
| 1 1 6 6 | 2 1 1 1 | 40 39 | 9253 | -0.143870 |
| 1 1 7 7 | 1 1 1 1 | 42 42 | 10822 | -0.211744 |
| 1 1 7 7 | 2 1 1 1 | 43 42 | 10864 | 0.143870 |
| 3 3 6 6 | 1 1 1 1 | 24 24 | 11704 | -0.208421 |
| 2 2 7 7 | 1 1 1 1 | 31 31 | 11900 | 0.208420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.172305
Printed all double excitations greater than 0.101543
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24282
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 0.6666032720 18.1391977502
2 0.6800314539 18.5045971671
3 0.6980795967 18.9957121161
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -191.978424949442740
@@ 1 2 -191.964996767544875
@@ 1 3 -191.946948624707375
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.1392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6381 %
Double Excitation Contribution (+/-): 4.1896 % / 0.1723 %
||T1||/||T2|| : 4.6825
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | 0.686661 |
| 7 7 | 1 1 | 62 | | 0.686661 |
+-----------------------------------------------------------------------------+
| 3 2 7 6 | 1 1 1 1 | 63 56 | (+) 8028 | -0.200208 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.195589
Printed all double excitations greater than 0.041770
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.0307 %
Double Excitation Contribution (+/-): 0.0217 % / 83.9476 %
||T1||/||T2|| : 0.4369
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | 0.282697 |
| 7 7 | 1 1 | 62 | | -0.282697 |
+-----------------------------------------------------------------------------+
| 2 3 7 6 | 1 1 1 1 | 31 24 | (-) 11893 | -0.904409 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.080077
Printed all double excitations greater than 0.183270
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.9384 %
Double Excitation Contribution (+/-): 0.1090 % / 12.9526 %
||T1||/||T2|| : 2.5799
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | -0.658212 |
| 7 7 | 1 1 | 62 | | 0.658212 |
+-----------------------------------------------------------------------------+
| 3 2 7 6 | 1 1 1 1 | 63 56 | (-) 8028 | 0.299783 |
| 2 3 7 6 | 1 1 1 1 | 31 24 | (-) 11893 | -0.188774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.186481
Printed all double excitations greater than 0.072282
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
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 0.2682131622 7.2984514060
2 0.7567614103 20.5925254914
3 0.8496517162 23.1201992945
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -192.376815059279693
@@ 2 2 -191.888266811134827
@@ 2 3 -191.795376505240029
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6240 %
Double Excitation Contribution : 3.3760 %
||T1||/||T2|| : 5.3499
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 | 38 | | 0.981334 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | 0.039154 |
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.102496 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.075562 |
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.050605 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | -0.036966 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.196595
Printed all double excitations greater than 0.036748
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.5925 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0081 %
Double Excitation Contribution : 99.9919 %
||T1||/||T2|| : 0.0090
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.005419 |
| 1 2 | 2 1 | 16 | | -0.002427 |
| 2 1 | 1 2 | 8 | | -0.004853 |
| 5 6 | 2 1 | 39 | | -0.003273 |
| 5 6 | 3 1 | 40 | | 0.002414 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.381700 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | 0.329846 |
| 4 1 7 5 | 3 9 1 1 | 54 51 | 8424 | -0.205707 |
| 3 3 6 5 | 3 4 1 1 | 26 35 | 10680 | -0.780549 |
| 3 3 6 5 | 4 4 1 1 | 27 35 | 10681 | 0.247703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.002000
Printed all double excitations greater than 0.199992
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1202 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9928 %
Double Excitation Contribution : 99.0072 %
||T1||/||T2|| : 0.1001
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 | 38 | | 0.047571 |
| 5 6 | 2 1 | 39 | | 0.086947 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | 0.722449 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | 0.427635 |
| 1 1 6 5 | 9 9 1 1 | 47 51 | 8417 | 0.242733 |
| 3 3 6 5 | 3 4 1 1 | 26 35 | 10680 | 0.292947 |
| 3 3 6 5 | 4 4 1 1 | 27 35 | 10681 | 0.295799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.019928
Printed all double excitations greater than 0.199005
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
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 0.2481135347 6.7515127193
2 0.6970160262 18.9667708881
3 0.7518498486 20.4588750974
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -192.396914686791320
@@ 2 2 -191.948012195300919
@@ 2 3 -191.893178372889906
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0760 %
Double Excitation Contribution (+/-): 0.2310 % / 0.6929 %
||T1||/||T2|| : 10.3551
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 | 38 | | 0.991797 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.043075 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | -0.029413 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.039097 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | 0.020724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.199074
Printed all double excitations greater than 0.019225
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9668 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0010 %
Double Excitation Contribution (+/-): 39.9322 % / 60.0667 %
||T1||/||T2|| : 0.0032
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.001284 |
| 2 1 | 1 1 | 1 | | 0.000895 |
| 2 1 | 1 2 | 8 | | 0.001844 |
| 5 6 | 3 1 | 40 | | -0.001017 |
| 6 5 | 1 1 | 31 | | 0.001275 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.553718 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | (+) 8355 | 0.584468 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | 0.227482 |
| 4 1 7 5 | 3 9 1 1 | 54 51 | (+) 8424 | -0.227207 |
| 3 3 6 5 | 3 4 1 1 | 26 35 | (-) 10680 | -0.400070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9548
Printed all single excitations greater than 0.000636
Printed all double excitations greater than 0.199999
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4513 %
Double Excitation Contribution (+/-): 57.1658 % / 42.3830 %
||T1||/||T2|| : 0.0673
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 | 38 | | 0.045288 |
| 5 6 | 2 1 | 39 | | 0.047694 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | -0.505331 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | (+) 8355 | 0.693695 |
| 4 1 7 5 | 3 9 1 1 | 54 51 | (+) 8424 | -0.287328 |
| 3 3 6 5 | 3 4 1 1 | 26 35 | (-) 10680 | 0.305908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.013435
Printed all double excitations greater than 0.199548
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
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 0.2682131620 7.2984514005
2 0.7567614048 20.5925253415
3 0.8496517158 23.1201992837
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -192.376815059481544
@@ 3 2 -191.888266816641647
@@ 3 3 -191.795376505636682
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6240 %
Double Excitation Contribution : 3.3760 %
||T1||/||T2|| : 5.3499
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 | 41 | | 0.981334 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | 0.039154 |
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.075562 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.102496 |
| 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | -0.036966 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.050605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.196595
Printed all double excitations greater than 0.036748
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.5925 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0081 %
Double Excitation Contribution : 99.9919 %
||T1||/||T2|| : 0.0090
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.005419 |
| 1 3 | 2 1 | 19 | | -0.002427 |
| 3 1 | 1 2 | 8 | | -0.004853 |
| 5 7 | 2 1 | 42 | | -0.003273 |
| 5 7 | 3 1 | 43 | | 0.002414 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | 0.329801 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.381656 |
| 3 1 5 5 | 7 13 1 1 | 38 55 | 8624 | -0.205717 |
| 2 1 7 6 | 1 7 1 1 | 31 45 | 11055 | -0.780594 |
| 2 1 7 6 | 2 7 1 1 | 32 45 | 11056 | 0.247693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.002000
Printed all double excitations greater than 0.199992
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1202 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9928 %
Double Excitation Contribution : 99.0072 %
||T1||/||T2|| : 0.1001
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 | 41 | | 0.047571 |
| 5 7 | 2 1 | 42 | | 0.086947 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | 0.427604 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | 0.722479 |
| 1 1 7 5 | 4 13 1 1 | 45 55 | 8631 | 0.242739 |
| 2 1 7 6 | 1 7 1 1 | 31 45 | 11055 | 0.292916 |
| 2 1 7 6 | 2 7 1 1 | 32 45 | 11056 | 0.295792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.019928
Printed all double excitations greater than 0.199005
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
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 0.2481135333 6.7515126811
2 0.6970160070 18.9667703658
3 0.7518498482 20.4588750877
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -192.396914688194812
@@ 3 2 -191.948012214494014
@@ 3 3 -191.893178373246229
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0760 %
Double Excitation Contribution (+/-): 0.2310 % / 0.6929 %
||T1||/||T2|| : 10.3551
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 | 41 | | 0.991797 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.039097 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.043075 |
| 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | 0.029413 |
| 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | 0.020724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.199074
Printed all double excitations greater than 0.019225
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9668 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0010 %
Double Excitation Contribution (+/-): 39.9323 % / 60.0667 %
||T1||/||T2|| : 0.0032
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | -0.001285 |
| 3 1 | 1 1 | 1 | | -0.000895 |
| 3 1 | 1 2 | 8 | | -0.001845 |
| 5 7 | 3 1 | 43 | | 0.001017 |
| 7 5 | 1 1 | 31 | | -0.001276 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | -0.227862 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | -0.553339 |
| 2 1 7 6 | 1 7 1 1 | 31 45 | (+) 11055 | 0.584466 |
| 2 1 7 6 | 1 7 1 1 | 31 45 | (-) 11055 | 0.400450 |
| 2 1 7 6 | 2 7 1 1 | 32 45 | (+) 11056 | -0.227212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9548
Printed all single excitations greater than 0.000637
Printed all double excitations greater than 0.199999
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4513 %
Double Excitation Contribution (+/-): 57.1658 % / 42.3830 %
||T1||/||T2|| : 0.0673
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 | 41 | | -0.045288 |
| 5 7 | 2 1 | 42 | | -0.047694 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.505366 |
| 2 1 7 6 | 1 7 1 1 | 31 45 | (+) 11055 | 0.693696 |
| 2 1 7 6 | 1 7 1 1 | 31 45 | (-) 11055 | -0.305872 |
| 2 1 7 6 | 2 7 1 1 | 32 45 | (+) 11056 | -0.287328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.013435
Printed all double excitations greater than 0.199548
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10938
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 0.6928831996 18.8543109576
2 0.7192838094 19.5727080945
3 0.7511015901 20.4385139477
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -191.952145021825430
@@ 4 2 -191.925744412016144
@@ 4 3 -191.893926631396710
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.8543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.6589 %
Double Excitation Contribution : 82.3411 %
||T1||/||T2|| : 0.4631
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 | 31 | | -0.296810 |
| 7 6 | 1 1 | 24 | | -0.296810 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 4 1 1 | 39 42 | 7685 | -0.318028 |
| 6 1 3 5 | 2 3 1 1 | 15 45 | 9991 | 0.272323 |
| 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | 0.499231 |
| 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | 0.499231 |
| 3 2 6 6 | 1 3 1 1 | 24 58 | 10481 | 0.272323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.084045
Printed all double excitations greater than 0.181484
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 64.7415 %
Double Excitation Contribution : 35.2585 %
||T1||/||T2|| : 1.3551
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 | 31 | | 0.568262 |
| 7 6 | 1 1 | 24 | | -0.568262 |
+-----------------------------------------------------------------------------+
| 6 1 3 5 | 2 3 1 1 | 15 45 | 9991 | 0.291003 |
| 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | 0.291003 |
| 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | -0.291003 |
| 3 2 6 6 | 1 3 1 1 | 24 58 | 10481 | -0.291003 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.160924
Printed all double excitations greater than 0.118758
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4385 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 61.6452 %
Double Excitation Contribution : 38.3548 %
||T1||/||T2|| : 1.2678
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 | 31 | | 0.554719 |
| 7 6 | 1 1 | 24 | | 0.554719 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 4 1 1 | 39 42 | 7685 | -0.385940 |
| 4 1 6 6 | 2 4 1 1 | 40 42 | 7686 | 0.131117 |
| 4 1 6 6 | 1 5 1 1 | 39 43 | 7739 | 0.131117 |
| 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | 0.284126 |
| 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | 0.284126 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.157029
Printed all double excitations greater than 0.123862
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21839
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 0.6697715568 18.2254111655
2 0.6800313640 18.5045947216
3 0.6980797544 18.9957164054
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -191.975256664630990
@@ 4 2 -191.964996857417162
@@ 4 3 -191.946948467078812
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.2254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.9964 %
Double Excitation Contribution (+/-): 0.1004 % / 80.9031 %
||T1||/||T2|| : 0.4843
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 | 31 | | -0.307754 |
| 7 6 | 1 1 | 24 | | 0.307754 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 4 1 1 | 39 42 | (-) 7685 | 0.390646 |
| 4 1 6 6 | 2 4 1 1 | 40 42 | (-) 7686 | -0.183932 |
| 4 1 6 6 | 1 5 1 1 | 39 43 | (-) 7739 | -0.183932 |
| 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | 0.524013 |
| 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | -0.524013 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.087170
Printed all double excitations greater than 0.180004
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.0325 %
Double Excitation Contribution (+/-): 0.0217 % / 83.9458 %
||T1||/||T2|| : 0.4370
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 | 31 | | -0.282713 |
| 7 6 | 1 1 | 24 | | -0.282713 |
+-----------------------------------------------------------------------------+
| 6 1 3 5 | 2 3 1 1 | 15 45 | (-) 9991 | 0.422204 |
| 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | -0.482195 |
| 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | -0.482195 |
| 3 2 6 6 | 1 3 1 1 | 24 58 | (-) 10481 | 0.422204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.080081
Printed all double excitations greater than 0.183268
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.9384 %
Double Excitation Contribution (+/-): 0.1090 % / 12.9526 %
||T1||/||T2|| : 2.5799
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 | 31 | | 0.658212 |
| 7 6 | 1 1 | 24 | | 0.658212 |
+-----------------------------------------------------------------------------+
| 6 1 3 5 | 2 3 1 1 | 15 45 | (-) 9991 | 0.244278 |
| 3 2 6 6 | 1 3 1 1 | 24 58 | (-) 10481 | 0.244278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.186481
Printed all double excitations greater than 0.072282
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11962
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 0.2381321249 6.4799047432
2 0.2781161405 7.5679251548
3 0.8784205250 23.9030384044
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -192.406896096558086
@@ 5 2 -192.366912080926681
@@ 5 3 -191.766607696426803
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4344 %
Double Excitation Contribution : 2.5656 %
||T1||/||T2|| : 6.1626
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 | 56 | | 0.697493 |
| 3 7 | 1 1 | 63 | | -0.697494 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.077410 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | 0.077410 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.197418
Printed all double excitations greater than 0.032035
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5679 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1873 %
Double Excitation Contribution : 2.8127 %
||T1||/||T2|| : 5.8781
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 | 56 | | 0.695941 |
| 3 7 | 1 1 | 63 | | 0.695941 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | -0.050449 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.075490 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | -0.050449 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.075490 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.197167
Printed all double excitations greater than 0.033542
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.9030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0850 %
Double Excitation Contribution : 99.9150 %
||T1||/||T2|| : 0.0292
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 43 | | 0.024911 |
| 1 5 | 2 1 | 44 | | -0.006070 |
| 2 6 | 1 1 | 56 | | 0.005999 |
| 3 7 | 1 1 | 63 | | 0.005999 |
| 5 1 | 1 2 | 15 | | 0.008913 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 7 2 1 1 | 38 39 | 6782 | 0.562560 |
| 2 5 5 6 | 7 3 1 1 | 38 40 | 6836 | -0.393883 |
| 4 5 6 7 | 3 2 1 1 | 41 42 | 9863 | 0.562538 |
| 4 5 6 7 | 3 3 1 1 | 41 43 | 9917 | -0.393867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.005832
Printed all double excitations greater than 0.199915
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 23855
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 0.1924071727 5.2356655001
2 0.2211033643 6.0165285962
3 0.8319393210 22.6382205040
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -192.452621048786000
@@ 5 2 -192.423924857147114
@@ 5 3 -191.813088900416830
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4527 %
Double Excitation Contribution (+/-): 0.1727 % / 0.3746 %
||T1||/||T2|| : 13.4799
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 | 56 | | 0.703071 |
| 3 7 | 1 1 | 63 | | 0.703071 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 56 | (+) 3802 | -0.020912 |
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | 0.016292 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.022045 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | 0.016292 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.022045 |
| 2 7 7 6 | 1 1 1 1 | 31 24 | (+) 11406 | 0.020912 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.199452
Printed all double excitations greater than 0.014796
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3762 %
Double Excitation Contribution (+/-): 0.1232 % / 0.5006 %
||T1||/||T2|| : 12.6214
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 | 56 | | -0.704119 |
| 3 7 | 1 1 | 63 | | 0.704119 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | -0.027561 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.022157 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | 0.027561 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.022157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9970
Printed all single excitations greater than 0.199375
Printed all double excitations greater than 0.015797
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.6382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1366 %
Double Excitation Contribution (+/-): 0.0362 % / 99.8272 %
||T1||/||T2|| : 0.0370
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 43 | | -0.032223 |
| 1 5 | 2 1 | 44 | | 0.011309 |
| 5 1 | 1 2 | 15 | | 0.009041 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 7 2 1 1 | 38 39 | (-) 6782 | 0.686598 |
| 4 5 6 7 | 3 2 1 1 | 41 42 | (-) 9863 | 0.686755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.007391
Printed all double excitations greater than 0.199863
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
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 0.3206804273 8.7261583171
2 0.4157058817 11.3119324655
3 0.7467591542 20.3203502565
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -192.324347794106160
@@ 6 2 -192.229322339744840
@@ 6 3 -191.898269067278790
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0793 %
Double Excitation Contribution : 2.9207 %
||T1||/||T2|| : 5.7653
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 | 39 | | 0.953127 |
| 1 6 | 2 1 | 40 | | -0.245530 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | -0.035277 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.061614 |
| 7 5 3 6 | 7 7 1 1 | 42 44 | 3009 | 0.037321 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.077543 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.053066 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.197058
Printed all double excitations greater than 0.034180
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6627 %
Double Excitation Contribution : 3.3373 %
||T1||/||T2|| : 5.3819
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 | 39 | | 0.234916 |
| 1 6 | 2 1 | 40 | | 0.952960 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | -0.059608 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.067905 |
| 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | -0.088847 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | -0.064523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.196634
Printed all double excitations greater than 0.036537
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3593 %
Double Excitation Contribution : 99.6407 %
||T1||/||T2|| : 0.0600
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 | 39 | | 0.057073 |
| 1 6 | 2 1 | 40 | | 0.014464 |
+-----------------------------------------------------------------------------+
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | 0.709203 |
| 3 7 6 5 | 2 5 1 1 | 25 35 | 10679 | 0.649702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.011988
Printed all double excitations greater than 0.199640
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
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 0.2920303487 7.9465500194
2 0.4075049505 11.0887737757
3 0.7221469956 19.6506193533
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -192.352997872751132
@@ 6 2 -192.237523270945047
@@ 6 3 -191.922881225850887
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2941 %
Double Excitation Contribution (+/-): 0.1653 % / 0.5407 %
||T1||/||T2|| : 11.8598
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 | 39 | | 0.972812 |
| 1 6 | 2 1 | 40 | | -0.204657 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.019944 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.032951 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | (+) 6372 | -0.019667 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | 0.028225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.199293
Printed all double excitations greater than 0.016804
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0888 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0218 %
Double Excitation Contribution (+/-): 0.2439 % / 0.7344 %
||T1||/||T2|| : 10.0610
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 | 40 | | 0.973007 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.031789 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.029956 |
| 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | 0.038540 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | (+) 6440 | -0.024700 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | 0.033383 |
| 3 7 6 5 | 2 5 1 1 | 25 35 | (+) 10679 | 0.027740 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.199019
Printed all double excitations greater than 0.019781
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6506 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1760 %
Double Excitation Contribution (+/-): 13.3837 % / 86.4403 %
||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 | |
+=============================================================================+
| 1 6 | 1 1 | 39 | | 0.039056 |
| 2 5 | 1 1 | 32 | | 0.011126 |
+-----------------------------------------------------------------------------+
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.527158 |
| 3 7 6 5 | 2 5 1 1 | 25 35 | (+) 10679 | -0.359079 |
| 3 7 6 5 | 2 5 1 1 | 25 35 | (-) 10679 | -0.726493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.008390
Printed all double excitations greater than 0.199824
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
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 0.3206804273 8.7261583171
2 0.4157058817 11.3119324641
3 0.7467591543 20.3203502589
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -192.324347794105250
@@ 7 2 -192.229322339795800
@@ 7 3 -191.898269067191336
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0793 %
Double Excitation Contribution : 2.9207 %
||T1||/||T2|| : 5.7653
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 | 42 | | 0.953127 |
| 1 7 | 2 1 | 43 | | -0.245530 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.061614 |
| 5 5 1 7 | 9 10 1 1 | 9 50 | 3390 | 0.037321 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | -0.035277 |
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.053066 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.077543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.197058
Printed all double excitations greater than 0.034180
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6627 %
Double Excitation Contribution : 3.3373 %
||T1||/||T2|| : 5.3819
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 | 42 | | 0.234916 |
| 1 7 | 2 1 | 43 | | 0.952960 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.067905 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | -0.059608 |
| 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | -0.064523 |
| 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | -0.088847 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.196634
Printed all double excitations greater than 0.036537
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3593 %
Double Excitation Contribution : 99.6407 %
||T1||/||T2|| : 0.0600
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 | 42 | | 0.057073 |
| 1 7 | 2 1 | 43 | | 0.014464 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | 0.709203 |
| 3 5 6 6 | 7 8 1 1 | 30 45 | 11054 | 0.649702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.011988
Printed all double excitations greater than 0.199640
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
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 0.2920303494 7.9465500375
2 0.4075049501 11.0887737654
3 0.7221469942 19.6506193166
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -192.352997872087457
@@ 7 2 -192.237523271323795
@@ 7 3 -191.922881227202197
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2941 %
Double Excitation Contribution (+/-): 0.1653 % / 0.5407 %
||T1||/||T2|| : 11.8598
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 | 42 | | 0.972812 |
| 1 7 | 2 1 | 43 | | -0.204657 |
+-----------------------------------------------------------------------------+
| 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.019944 |
| 2 7 5 6 | 2 4 1 1 | 33 27 | (+) 5163 | 0.019667 |
| 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | 0.028225 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.032951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.199293
Printed all double excitations greater than 0.016804
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0888 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0218 %
Double Excitation Contribution (+/-): 0.2439 % / 0.7344 %
||T1||/||T2|| : 10.0610
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 | 43 | | 0.973007 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.029955 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | (+) 3011 | -0.027740 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.031789 |
| 5 7 2 6 | 2 5 1 1 | 16 28 | (+) 5200 | 0.024700 |
| 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | 0.033383 |
| 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | 0.038540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.199019
Printed all double excitations greater than 0.019781
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6506 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1760 %
Double Excitation Contribution (+/-): 13.3837 % / 86.4403 %
||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 | |
+=============================================================================+
| 1 7 | 1 1 | 42 | | 0.039056 |
| 3 5 | 1 1 | 32 | | 0.011126 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.527075 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | (+) 3011 | 0.359079 |
| 3 5 6 6 | 7 8 1 1 | 30 45 | (-) 11054 | -0.726577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.008390
Printed all double excitations greater than 0.199824
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10938
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 0.2381321246 6.4799047365
2 0.2431851912 6.6174056706
3 0.8391650132 22.8348415900
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -192.406896096804473
@@ 8 2 -192.401843030300597
@@ 8 3 -191.805863208240055
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4344 %
Double Excitation Contribution : 2.5656 %
||T1||/||T2|| : 6.1626
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 | 31 | | 0.697493 |
| 3 6 | 1 1 | 24 | | 0.697494 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.059245 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | -0.050009 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.050009 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.059245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.197418
Printed all double excitations greater than 0.032035
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6174 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6668 %
Double Excitation Contribution : 2.3332 %
||T1||/||T2|| : 6.4699
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 | 31 | | 0.698264 |
| 3 6 | 1 1 | 24 | | -0.698263 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.059352 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.045707 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.045707 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.059352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.197653
Printed all double excitations greater than 0.030550
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0344 %
Double Excitation Contribution : 99.9656 %
||T1||/||T2|| : 0.0185
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | -0.012876 |
| 3 6 | 1 1 | 24 | | 0.012876 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 3 2 1 1 | 41 39 | 4646 | 0.686690 |
| 3 5 5 6 | 7 5 1 1 | 38 42 | 7721 | -0.686707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.003708
Printed all double excitations greater than 0.199966
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21839
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 0.2211033631 6.0165285642
2 0.2449222267 6.6646728134
3 0.7999032151 21.7664737158
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -192.423924858324312
@@ 8 2 -192.400105994710685
@@ 8 3 -191.845125006390646
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3762 %
Double Excitation Contribution (+/-): 0.1232 % / 0.5006 %
||T1||/||T2|| : 12.6214
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 | 31 | | 0.704119 |
| 3 6 | 1 1 | 24 | | 0.704119 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.026071 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.023647 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.023647 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.026071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9970
Printed all single excitations greater than 0.199375
Printed all double excitations greater than 0.015797
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2929 %
Double Excitation Contribution (+/-): 0.1363 % / 0.5708 %
||T1||/||T2|| : 11.8498
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.704069 |
| 3 6 | 1 1 | 24 | | -0.704069 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.025980 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.025562 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.025562 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.025980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9970
Printed all single excitations greater than 0.199292
Printed all double excitations greater than 0.016818
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.7665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0744 %
Double Excitation Contribution (+/-): 84.3374 % / 15.5881 %
||T1||/||T2|| : 0.0273
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 | 31 | | -0.019045 |
| 3 6 | 1 1 | 24 | | 0.019045 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 3 2 1 1 | 41 39 | (+) 4646 | 0.898536 |
| 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | -0.229055 |
| 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | 0.229055 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.005457
Printed all double excitations greater than 0.199926
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 68
Number of t2 amplitudes : 12107
Total number of amplitudes in ccsd : 12175
Iter. 1: Coupled cluster RSTAR energy : -192.6450282214511560
Iter. 1: Coupled cluster CC3 energy : -192.6544522609724481
Iter. 2: Coupled cluster CC3 energy : -192.6542987765784858
Iter. 3: Coupled cluster CC3 energy : -192.6546143253358707
Iter. 4: Coupled cluster CC3 energy : -192.6546435030227826
Iter. 5: Coupled cluster CC3 energy : -192.6546210612462744
Iter. 6: Coupled cluster CC3 energy : -192.6546256882695332
Iter. 7: Coupled cluster CC3 energy : -192.6546254914418057
Iter. 8: Coupled cluster CC3 energy : -192.6546253370980253
Iter. 9: Coupled cluster CC3 energy : -192.6546253692838775
Iter. 10: Coupled cluster CC3 energy : -192.6546253630549757
CC3 energy converged to within 0.10D-07 is -192.654625363055
Final 2-norm of the CC vector function: 3.66426387D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -192.1701253941
Total RSTAR energy: -192.6450282215
Total CC3 energy: -192.6546253631
+--------------------------------------------+
! 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: 12175
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= 0.751102
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4911319843 13.3643811221
2 0.5353236274 14.5668969025
3 0.5875438553 15.9878815881
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -192.163493378774660
@@ 1 2 -192.119301735632462
@@ 1 3 -192.067081507707826
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0542 %
Double Excitation Contribution : 99.9458 %
||T1||/||T2|| : 0.0233
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | -0.016136 |
| 7 7 | 1 1 | 62 | | -0.016136 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | 0.366876 |
| 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | 0.366876 |
| 2 3 7 6 | 1 1 1 1 | 31 24 | 11893 | 0.822322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.004656
Printed all double excitations greater than 0.199946
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.5196 %
Double Excitation Contribution : 97.4804 %
||T1||/||T2|| : 0.1608
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | -0.112007 |
| 7 7 | 1 1 | 62 | | 0.112007 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | 0.532761 |
| 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | -0.532761 |
| 1 1 6 6 | 1 1 1 1 | 39 39 | 9214 | -0.277251 |
| 1 1 6 6 | 2 1 1 1 | 40 39 | 9253 | 0.250130 |
| 1 1 7 7 | 1 1 1 1 | 42 42 | 10822 | 0.277251 |
| 1 1 7 7 | 2 1 1 1 | 43 42 | 10864 | -0.250130 |
| 3 3 6 6 | 1 1 1 1 | 24 24 | 11704 | 0.224682 |
| 2 2 7 7 | 1 1 1 1 | 31 31 | 11900 | -0.224682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.031746
Printed all double excitations greater than 0.197464
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1976 %
Double Excitation Contribution : 98.8024 %
||T1||/||T2|| : 0.1101
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | -0.075126 |
| 7 7 | 1 1 | 62 | | -0.075126 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | 0.404964 |
| 3 2 7 6 | 1 1 1 1 | 63 56 | 8028 | 0.464748 |
| 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | 0.404964 |
| 1 1 6 6 | 1 1 1 1 | 39 39 | 9214 | -0.270450 |
| 1 1 6 6 | 2 1 1 1 | 40 39 | 9253 | 0.234990 |
| 1 1 7 7 | 1 1 1 1 | 42 42 | 10822 | -0.270450 |
| 1 1 7 7 | 2 1 1 1 | 43 42 | 10864 | 0.234990 |
| 3 3 6 6 | 1 1 1 1 | 24 24 | 11704 | 0.258376 |
| 2 2 7 7 | 1 1 1 1 | 31 31 | 11900 | 0.258376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.021887
Printed all double excitations greater than 0.198799
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= 0.587544
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.498859 13.574654
2 0.542563 14.763884
3 0.595803 16.212636
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= 0.595803
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.498492 13.564661
2 0.542221 14.754581
3 0.595412 16.201992
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= 0.595412
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.498509 13.565115
2 0.542237 14.755006
3 0.595430 16.202467
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 -192.059195627187393
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0624 %
Double Excitation Contribution : 99.9376 %
||T1||/||T2|| : 0.0250
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | -0.017338 |
| 7 7 | 1 1 | 62 | | -0.017338 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | 0.370650 |
| 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | 0.370650 |
| 2 3 7 6 | 1 1 1 1 | 31 24 | 11893 | 0.818224 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.004997
Printed all double excitations greater than 0.199938
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.6464 %
Double Excitation Contribution : 97.3536 %
||T1||/||T2|| : 0.1649
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | -0.114796 |
| 7 7 | 1 1 | 62 | | 0.114796 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | 0.532634 |
| 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | -0.532634 |
| 1 1 6 6 | 1 1 1 1 | 39 39 | 9214 | -0.276920 |
| 1 1 6 6 | 2 1 1 1 | 40 39 | 9253 | 0.250590 |
| 1 1 7 7 | 1 1 1 1 | 42 42 | 10822 | 0.276920 |
| 1 1 7 7 | 2 1 1 1 | 43 42 | 10864 | -0.250590 |
| 3 3 6 6 | 1 1 1 1 | 24 24 | 11704 | 0.222991 |
| 2 2 7 7 | 1 1 1 1 | 31 31 | 11900 | -0.222991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.032536
Printed all double excitations greater than 0.197336
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2074 %
Double Excitation Contribution : 98.7926 %
||T1||/||T2|| : 0.1106
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | -0.075432 |
| 7 7 | 1 1 | 62 | | -0.075432 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | 0.396348 |
| 3 2 7 6 | 1 1 1 1 | 63 56 | 8028 | 0.436145 |
| 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | 0.396348 |
| 1 1 6 6 | 1 1 1 1 | 39 39 | 9214 | -0.277861 |
| 1 1 6 6 | 2 1 1 1 | 40 39 | 9253 | 0.240376 |
| 1 1 7 7 | 1 1 1 1 | 42 42 | 10822 | -0.277861 |
| 1 1 7 7 | 2 1 1 1 | 43 42 | 10864 | 0.240376 |
| 3 3 6 6 | 1 1 1 1 | 24 24 | 11704 | 0.274874 |
| 2 2 7 7 | 1 1 1 1 | 31 31 | 11900 | 0.274874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.021976
Printed all double excitations greater than 0.198789
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= 0.542237
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.500838 13.628502
2 0.544422 14.814478
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= 0.544422
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.500751 13.626128
2 0.544338 14.812188
Converged root to diff. 0.000084 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -192.110287446527906
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6261 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0650 %
Double Excitation Contribution : 99.9350 %
||T1||/||T2|| : 0.0255
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | -0.017701 |
| 7 7 | 1 1 | 62 | | -0.017701 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | 0.371747 |
| 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | 0.371747 |
| 2 3 7 6 | 1 1 1 1 | 31 24 | 11893 | 0.816987 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.005100
Printed all double excitations greater than 0.199935
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8122 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.6839 %
Double Excitation Contribution : 97.3161 %
||T1||/||T2|| : 0.1661
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | -0.115607 |
| 7 7 | 1 1 | 62 | | 0.115607 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | 0.532621 |
| 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | -0.532621 |
| 1 1 6 6 | 1 1 1 1 | 39 39 | 9214 | -0.276803 |
| 1 1 6 6 | 2 1 1 1 | 40 39 | 9253 | 0.250718 |
| 1 1 7 7 | 1 1 1 1 | 42 42 | 10822 | 0.276803 |
| 1 1 7 7 | 2 1 1 1 | 43 42 | 10864 | -0.250718 |
| 3 3 6 6 | 1 1 1 1 | 24 24 | 11704 | 0.222456 |
| 2 2 7 7 | 1 1 1 1 | 31 31 | 11900 | -0.222456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.032765
Printed all double excitations greater than 0.197298
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.500751
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.502591 13.676197
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.502591
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.502517 13.674186
Converged root to diff. 0.000074 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -192.152108248321156
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0671 %
Double Excitation Contribution : 99.9329 %
||T1||/||T2|| : 0.0259
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | -0.017987 |
| 7 7 | 1 1 | 62 | | -0.017987 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | 0.372586 |
| 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | 0.372586 |
| 2 3 7 6 | 1 1 1 1 | 31 24 | 11893 | 0.816049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.005181
Printed all double excitations greater than 0.199933
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24282
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.698080
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5097370166 13.8706498056
2 0.5144816565 13.9997580240
3 0.5507090716 14.9855561361
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -192.144888346423642
@@ 1 2 -192.140143706554511
@@ 1 3 -192.103916291423872
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3462 %
Double Excitation Contribution (+/-): 0.0037 % / 99.6502 %
||T1||/||T2|| : 0.0589
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | 0.041492 |
| 7 7 | 1 1 | 62 | | -0.041492 |
+-----------------------------------------------------------------------------+
| 2 3 7 6 | 1 1 1 1 | 31 24 | (-) 11893 | -0.990616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.011768
Printed all double excitations greater than 0.199654
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.2341 %
Double Excitation Contribution (+/-): 95.6287 % / 0.1372 %
||T1||/||T2|| : 0.2103
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | -0.144556 |
| 7 7 | 1 1 | 62 | | -0.144556 |
+-----------------------------------------------------------------------------+
| 3 2 7 6 | 1 1 1 1 | 63 56 | (+) 8028 | 0.973963 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.041154
Printed all double excitations greater than 0.195720
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.4006 %
Double Excitation Contribution (+/-): 0.1303 % / 92.4691 %
||T1||/||T2|| : 0.2827
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | 0.191953 |
| 7 7 | 1 1 | 62 | | -0.191953 |
+-----------------------------------------------------------------------------+
| 3 2 7 6 | 1 1 1 1 | 63 56 | (-) 8028 | -0.956249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.054408
Printed all double excitations greater than 0.192457
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= 0.550709
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.516436 14.052944
2 0.522547 14.219227
3 0.558146 15.187929
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= 0.558146
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.516115 14.044199
2 0.522162 14.208750
3 0.557791 15.178261
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= 0.557791
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.516130 14.044617
2 0.522180 14.209237
3 0.557807 15.178701
Converged root to diff. -0.000016 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -192.096818343737851
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3524 %
Double Excitation Contribution (+/-): 0.0036 % / 99.6439 %
||T1||/||T2|| : 0.0595
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | 0.041865 |
| 7 7 | 1 1 | 62 | | -0.041865 |
+-----------------------------------------------------------------------------+
| 2 3 7 6 | 1 1 1 1 | 31 24 | (-) 11893 | -0.990468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.011873
Printed all double excitations greater than 0.199647
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.5840 %
Double Excitation Contribution (+/-): 95.2776 % / 0.1384 %
||T1||/||T2|| : 0.2192
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | -0.150413 |
| 7 7 | 1 1 | 62 | | -0.150413 |
+-----------------------------------------------------------------------------+
| 3 2 7 6 | 1 1 1 1 | 63 56 | (+) 8028 | 0.972077 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.042821
Printed all double excitations greater than 0.195362
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1787 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.9254 %
Double Excitation Contribution (+/-): 0.1316 % / 91.9430 %
||T1||/||T2|| : 0.2934
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | 0.198647 |
| 7 7 | 1 1 | 62 | | -0.198647 |
+-----------------------------------------------------------------------------+
| 3 2 7 6 | 1 1 1 1 | 63 56 | (-) 8028 | -0.953436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.056304
Printed all double excitations greater than 0.191911
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= 0.522180
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.517653 14.086047
2 0.524005 14.258892
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= 0.524005
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.517576 14.083950
2 0.523915 14.256459
Converged root to diff. 0.000089 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -192.130710131174851
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3542 %
Double Excitation Contribution (+/-): 0.0036 % / 99.6421 %
||T1||/||T2|| : 0.0596
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | 0.041973 |
| 7 7 | 1 1 | 62 | | -0.041973 |
+-----------------------------------------------------------------------------+
| 2 3 7 6 | 1 1 1 1 | 31 24 | (-) 11893 | -0.990429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.011904
Printed all double excitations greater than 0.199645
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2565 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.6747 %
Double Excitation Contribution (+/-): 95.1866 % / 0.1387 %
||T1||/||T2|| : 0.2214
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | -0.151893 |
| 7 7 | 1 1 | 62 | | -0.151893 |
+-----------------------------------------------------------------------------+
| 3 2 7 6 | 1 1 1 1 | 63 56 | (+) 8028 | 0.971589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.043242
Printed all double excitations greater than 0.195269
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.517576
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.517847 14.091345
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.517847
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.517836 14.091034
Converged root to diff. 0.000011 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -192.136789368856853
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3548 %
Double Excitation Contribution (+/-): 0.0036 % / 99.6415 %
||T1||/||T2|| : 0.0597
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | 0.042008 |
| 7 7 | 1 1 | 62 | | -0.042008 |
+-----------------------------------------------------------------------------+
| 2 3 7 6 | 1 1 1 1 | 31 24 | (-) 11893 | -0.990423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.011913
Printed all double excitations greater than 0.199645
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
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= 0.849652
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2687339570 7.3126229547
2 0.5634939402 15.3334501058
3 0.6680161759 18.1776448214
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -192.385891406037217
@@ 2 2 -192.091131422890214
@@ 2 3 -191.986609187137134
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1134 %
Double Excitation Contribution : 4.8866 %
||T1||/||T2|| : 4.4118
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 | 38 | | 0.973487 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.118790 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.090774 |
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.074399 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | -0.059156 |
| 1 1 6 5 | 9 9 1 1 | 47 51 | 8417 | -0.048498 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.195052
Printed all double excitations greater than 0.044211
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0542 %
Double Excitation Contribution : 99.9458 %
||T1||/||T2|| : 0.0233
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.022141 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.271284 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | 0.442674 |
| 4 1 7 5 | 3 9 1 1 | 54 51 | 8424 | -0.206378 |
| 3 3 6 5 | 3 4 1 1 | 26 35 | 10680 | -0.781865 |
| 3 3 6 5 | 4 4 1 1 | 27 35 | 10681 | 0.234800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.004658
Printed all double excitations greater than 0.199946
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1776 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7924 %
Double Excitation Contribution : 99.2076 %
||T1||/||T2|| : 0.0894
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 | 38 | | 0.069219 |
| 5 6 | 2 1 | 39 | | 0.055212 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | 0.668770 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | 0.420214 |
| 1 1 6 5 | 9 9 1 1 | 47 51 | 8417 | 0.243045 |
| 3 3 6 5 | 3 4 1 1 | 26 35 | 10680 | 0.374023 |
| 3 3 6 5 | 4 4 1 1 | 27 35 | 10681 | 0.329369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.017804
Printed all double excitations greater than 0.199206
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= 0.668016
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.268498 7.306198
2 0.573702 15.611217
3 0.677377 18.432363
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= 0.677377
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.268508 7.306463
2 0.573211 15.597870
3 0.676927 18.420128
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= 0.676927
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.268507 7.306439
2 0.573234 15.598501
3 0.676949 18.420714
Converged root to diff. -0.000022 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -191.977676545573871
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3064 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2323 %
Double Excitation Contribution : 4.7677 %
||T1||/||T2|| : 4.4693
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 | 38 | | 0.974105 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.117872 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.089797 |
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.072538 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | -0.057105 |
| 1 1 6 5 | 9 9 1 1 | 47 51 | 8417 | -0.047210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.195174
Printed all double excitations greater than 0.043670
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0442 %
Double Excitation Contribution : 99.9558 %
||T1||/||T2|| : 0.0210
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.004613 |
| 5 6 | 1 1 | 38 | | 0.019786 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.279794 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | 0.433337 |
| 4 1 7 5 | 3 9 1 1 | 54 51 | 8424 | -0.207811 |
| 3 3 6 5 | 3 4 1 1 | 26 35 | 10680 | -0.782376 |
| 3 3 6 5 | 4 4 1 1 | 27 35 | 10681 | 0.237682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.004206
Printed all double excitations greater than 0.199956
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.4207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7838 %
Double Excitation Contribution : 99.2162 %
||T1||/||T2|| : 0.0889
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 | 38 | | 0.067564 |
| 5 6 | 2 1 | 39 | | 0.056459 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | 0.672844 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | 0.421965 |
| 1 1 6 5 | 9 9 1 1 | 47 51 | 8417 | 0.241963 |
| 3 3 6 5 | 3 4 1 1 | 26 35 | 10680 | 0.369820 |
| 3 3 6 5 | 4 4 1 1 | 27 35 | 10681 | 0.326212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.017706
Printed all double excitations greater than 0.199215
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= 0.573234
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.268391 7.303299
2 0.578477 15.741151
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= 0.578477
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.268400 7.303546
2 0.578230 15.734425
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= 0.578230
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.268400 7.303533
2 0.578241 15.734739
Converged root to diff. -0.000012 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -192.076384321563893
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2930 %
Double Excitation Contribution : 4.7070 %
||T1||/||T2|| : 4.4995
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 | 38 | | 0.974420 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | 0.043435 |
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.117375 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.089276 |
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.071584 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | -0.056079 |
| 1 1 6 5 | 9 9 1 1 | 47 51 | 8417 | -0.046577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.195236
Printed all double excitations greater than 0.043391
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0397 %
Double Excitation Contribution : 99.9603 %
||T1||/||T2|| : 0.0199
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 | 15 | | 0.004624 |
| 5 6 | 1 1 | 38 | | 0.018637 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.284138 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | 0.428580 |
| 4 1 7 5 | 3 9 1 1 | 54 51 | 8424 | -0.208444 |
| 3 3 6 5 | 3 4 1 1 | 26 35 | 10680 | -0.782581 |
| 3 3 6 5 | 4 4 1 1 | 27 35 | 10681 | 0.239105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.003987
Printed all double excitations greater than 0.199960
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.268400
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.268112 7.295697
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.268112
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.268112 7.295686
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -192.386513831167321
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4410 %
Double Excitation Contribution : 4.5590 %
||T1||/||T2|| : 4.5754
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 | 38 | | 0.975190 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | 0.043065 |
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.116113 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.087968 |
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.069245 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | -0.053654 |
| 1 1 6 5 | 9 9 1 1 | 47 51 | 8417 | -0.045008 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.195388
Printed all double excitations greater than 0.042704
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
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= 0.751850
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2497642867 6.7964319663
2 0.5263996638 14.3240634998
3 0.5729279466 15.5901624791
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -192.404861076392280
@@ 2 2 -192.128225699251317
@@ 2 3 -192.081697416471343
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6647 %
Double Excitation Contribution (+/-): 0.3419 % / 0.9934 %
||T1||/||T2|| : 8.5959
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 | 38 | | 0.989589 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.050655 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | -0.035901 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.046453 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | (+) 8355 | -0.023182 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | 0.032104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.198660
Printed all double excitations greater than 0.023111
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3241 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0193 %
Double Excitation Contribution (+/-): 56.7948 % / 43.1859 %
||T1||/||T2|| : 0.0139
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 | 38 | | 0.012854 |
| 5 6 | 2 1 | 39 | | 0.003774 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.457104 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | (+) 8355 | 0.707283 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | 0.217578 |
| 4 1 7 5 | 3 9 1 1 | 54 51 | (+) 8424 | -0.249200 |
| 3 3 6 5 | 3 4 1 1 | 26 35 | (-) 10680 | -0.342232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.002781
Printed all double excitations greater than 0.199981
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6122 %
Double Excitation Contribution (+/-): 42.1952 % / 57.1926 %
||T1||/||T2|| : 0.0785
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 | 38 | | 0.072604 |
| 5 6 | 2 1 | 39 | | 0.026667 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | -0.527211 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | (+) 8355 | 0.607529 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | -0.199968 |
| 4 1 7 5 | 3 9 1 1 | 54 51 | (+) 8424 | -0.221085 |
| 3 3 6 5 | 3 4 1 1 | 26 35 | (-) 10680 | 0.426835 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.015648
Printed all double excitations greater than 0.199387
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= 0.572928
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.249485 6.788819
2 0.534466 14.543561
3 0.581537 15.824440
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= 0.581537
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.249495 6.789108
2 0.534101 14.533638
3 0.581148 15.813852
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= 0.581148
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.249494 6.789072
2 0.534118 14.534087
3 0.581166 15.814332
Converged root to diff. -0.000018 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -192.073459355326946
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6962 %
Double Excitation Contribution (+/-): 0.3325 % / 0.9713 %
||T1||/||T2|| : 8.7006
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 | 38 | | 0.989756 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.050216 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | -0.035460 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.046037 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | 0.031240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.198692
Printed all double excitations greater than 0.022837
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0155 %
Double Excitation Contribution (+/-): 55.3965 % / 44.5880 %
||T1||/||T2|| : 0.0125
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.011358 |
| 5 6 | 2 1 | 39 | | 0.003577 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.464629 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | (+) 8355 | 0.697489 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | 0.219115 |
| 4 1 7 5 | 3 9 1 1 | 54 51 | (+) 8424 | -0.248700 |
| 3 3 6 5 | 3 4 1 1 | 26 35 | (-) 10680 | -0.348312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.002490
Printed all double excitations greater than 0.199984
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5852 %
Double Excitation Contribution (+/-): 43.5843 % / 55.8306 %
||T1||/||T2|| : 0.0767
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 | 38 | | 0.070379 |
| 5 6 | 2 1 | 39 | | 0.027525 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | -0.522967 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | (+) 8355 | 0.616194 |
| 4 1 7 5 | 3 9 1 1 | 54 51 | (+) 8424 | -0.227896 |
| 3 3 6 5 | 3 4 1 1 | 26 35 | (-) 10680 | 0.420991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9424
Printed all single excitations greater than 0.015300
Printed all double excitations greater than 0.199414
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= 0.534118
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.249428 6.787284
2 0.536083 14.587570
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= 0.536083
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.249435 6.787465
2 0.536003 14.585371
Converged root to diff. 0.000081 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -192.118622823786410
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7036 %
Double Excitation Contribution (+/-): 0.3303 % / 0.9661 %
||T1||/||T2|| : 8.7258
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 | 38 | | 0.989796 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.050097 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | -0.035345 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.045914 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | 0.031056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.198699
Printed all double excitations greater than 0.022772
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5854 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0147 %
Double Excitation Contribution (+/-): 55.0584 % / 44.9269 %
||T1||/||T2|| : 0.0121
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 | 15 | | 0.002453 |
| 5 6 | 1 1 | 38 | | 0.011005 |
| 5 6 | 2 1 | 39 | | 0.003528 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.466390 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | (+) 8355 | 0.695143 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | 0.219546 |
| 4 1 7 5 | 3 9 1 1 | 54 51 | (+) 8424 | -0.248459 |
| 3 3 6 5 | 3 4 1 1 | 26 35 | (-) 10680 | -0.349822 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.002421
Printed all double excitations greater than 0.199985
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.249435
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.249086 6.777975
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.249086
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.249085 6.777949
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -192.405540297011413
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7434 %
Double Excitation Contribution (+/-): 0.3188 % / 0.9378 %
||T1||/||T2|| : 8.8646
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 | 38 | | 0.990009 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.049516 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | -0.034786 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.045360 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | 0.029911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.198739
Printed all double excitations greater than 0.022419
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
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= 0.849652
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2687339571 7.3126229558
2 0.5634939402 15.3334501079
3 0.6680161758 18.1776448194
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -192.385891405995181
@@ 3 2 -192.091131422812765
@@ 3 3 -191.986609187211229
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1134 %
Double Excitation Contribution : 4.8866 %
||T1||/||T2|| : 4.4118
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 | 41 | | 0.973487 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.090774 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.118790 |
| 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | -0.059156 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.074399 |
| 1 1 7 5 | 4 13 1 1 | 45 55 | 8631 | -0.048498 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.195052
Printed all double excitations greater than 0.044211
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0542 %
Double Excitation Contribution : 99.9458 %
||T1||/||T2|| : 0.0233
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.022141 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | 0.442668 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.271279 |
| 3 1 5 5 | 7 13 1 1 | 38 55 | 8624 | -0.206379 |
| 2 1 7 6 | 1 7 1 1 | 31 45 | 11055 | -0.781870 |
| 2 1 7 6 | 2 7 1 1 | 32 45 | 11056 | 0.234799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.004658
Printed all double excitations greater than 0.199946
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1776 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7924 %
Double Excitation Contribution : 99.2076 %
||T1||/||T2|| : 0.0894
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 | 41 | | 0.069219 |
| 5 7 | 2 1 | 42 | | 0.055212 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | 0.420182 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | 0.668801 |
| 1 1 7 5 | 4 13 1 1 | 45 55 | 8631 | 0.243053 |
| 2 1 7 6 | 1 7 1 1 | 31 45 | 11055 | 0.373992 |
| 2 1 7 6 | 2 7 1 1 | 32 45 | 11056 | 0.329361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.017804
Printed all double excitations greater than 0.199206
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= 0.668016
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.268498 7.306198
2 0.573702 15.611217
3 0.677377 18.432363
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= 0.677377
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.268508 7.306463
2 0.573211 15.597870
3 0.676927 18.420128
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= 0.676927
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.268507 7.306439
2 0.573234 15.598501
3 0.676949 18.420714
Converged root to diff. -0.000022 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -191.977676545680737
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3064 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2323 %
Double Excitation Contribution : 4.7677 %
||T1||/||T2|| : 4.4693
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 | 41 | | 0.974105 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.089797 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.117872 |
| 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | -0.057105 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.072538 |
| 1 1 7 5 | 4 13 1 1 | 45 55 | 8631 | -0.047210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.195174
Printed all double excitations greater than 0.043670
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0442 %
Double Excitation Contribution : 99.9558 %
||T1||/||T2|| : 0.0210
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.004613 |
| 5 7 | 1 1 | 41 | | 0.019786 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | 0.433337 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.279793 |
| 3 1 5 5 | 7 13 1 1 | 38 55 | 8624 | -0.207811 |
| 2 1 7 6 | 1 7 1 1 | 31 45 | 11055 | -0.782376 |
| 2 1 7 6 | 2 7 1 1 | 32 45 | 11056 | 0.237682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.004206
Printed all double excitations greater than 0.199956
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.4207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7838 %
Double Excitation Contribution : 99.2162 %
||T1||/||T2|| : 0.0889
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 | 41 | | 0.067564 |
| 5 7 | 2 1 | 42 | | 0.056459 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | 0.421936 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | 0.672873 |
| 1 1 7 5 | 4 13 1 1 | 45 55 | 8631 | 0.241970 |
| 2 1 7 6 | 1 7 1 1 | 31 45 | 11055 | 0.369791 |
| 2 1 7 6 | 2 7 1 1 | 32 45 | 11056 | 0.326205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.017706
Printed all double excitations greater than 0.199215
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= 0.573234
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.268391 7.303299
2 0.578477 15.741151
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= 0.578477
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.268400 7.303546
2 0.578230 15.734425
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= 0.578230
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.268400 7.303533
2 0.578241 15.734739
Converged root to diff. -0.000012 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -192.076384321563921
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2930 %
Double Excitation Contribution : 4.7070 %
||T1||/||T2|| : 4.4995
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 | 41 | | 0.974420 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | 0.043435 |
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.089276 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.117375 |
| 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | -0.056079 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.071584 |
| 1 1 7 5 | 4 13 1 1 | 45 55 | 8631 | -0.046577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.195236
Printed all double excitations greater than 0.043391
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0397 %
Double Excitation Contribution : 99.9603 %
||T1||/||T2|| : 0.0199
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 | 18 | | 0.004624 |
| 5 7 | 1 1 | 41 | | 0.018637 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | 0.428580 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.284138 |
| 3 1 5 5 | 7 13 1 1 | 38 55 | 8624 | -0.208444 |
| 2 1 7 6 | 1 7 1 1 | 31 45 | 11055 | -0.782581 |
| 2 1 7 6 | 2 7 1 1 | 32 45 | 11056 | 0.239105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.003987
Printed all double excitations greater than 0.199960
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.268400
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.268112 7.295697
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.268112
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.268112 7.295686
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -192.386513831167207
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4410 %
Double Excitation Contribution : 4.5590 %
||T1||/||T2|| : 4.5754
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 | 41 | | 0.975190 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | 0.043065 |
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.087968 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.116113 |
| 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | -0.053654 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.069245 |
| 1 1 7 5 | 4 13 1 1 | 45 55 | 8631 | -0.045008 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.195388
Printed all double excitations greater than 0.042704
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
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= 0.751850
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2497642906 6.7964320727
2 0.5263996572 14.3240633213
3 0.5729279437 15.5901624002
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -192.404861072480543
@@ 3 2 -192.128225705809996
@@ 3 3 -192.081697419369675
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6647 %
Double Excitation Contribution (+/-): 0.3419 % / 0.9934 %
||T1||/||T2|| : 8.5959
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 | 41 | | 0.989589 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.046453 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.050655 |
| 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | 0.035901 |
| 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | 0.032101 |
| 2 1 7 6 | 1 7 1 1 | 31 45 | (+) 11055 | 0.023182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.198660
Printed all double excitations greater than 0.023111
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3241 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0193 %
Double Excitation Contribution (+/-): 56.7948 % / 43.1859 %
||T1||/||T2|| : 0.0139
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 | 41 | | -0.012854 |
| 5 7 | 2 1 | 42 | | -0.003776 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | -0.217782 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | -0.456896 |
| 2 1 7 6 | 1 7 1 1 | 31 45 | (+) 11055 | 0.707282 |
| 2 1 7 6 | 1 7 1 1 | 31 45 | (-) 11055 | 0.342443 |
| 2 1 7 6 | 2 7 1 1 | 32 45 | (+) 11056 | -0.249202 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.002782
Printed all double excitations greater than 0.199981
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6122 %
Double Excitation Contribution (+/-): 42.1952 % / 57.1927 %
||T1||/||T2|| : 0.0785
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 | 41 | | -0.072603 |
| 5 7 | 2 1 | 42 | | -0.026666 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | 0.199835 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.527342 |
| 2 1 7 6 | 1 7 1 1 | 31 45 | (+) 11055 | 0.607530 |
| 2 1 7 6 | 1 7 1 1 | 31 45 | (-) 11055 | -0.426706 |
| 2 1 7 6 | 2 7 1 1 | 32 45 | (+) 11056 | -0.221083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.015648
Printed all double excitations greater than 0.199387
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= 0.572928
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.249484 6.788818
2 0.534466 14.543561
3 0.581537 15.824439
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= 0.581537
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.249495 6.789109
2 0.534101 14.533638
3 0.581148 15.813853
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= 0.581148
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.249494 6.789072
2 0.534118 14.534087
3 0.581166 15.814332
Converged root to diff. -0.000018 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -192.073459344882281
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6962 %
Double Excitation Contribution (+/-): 0.3325 % / 0.9713 %
||T1||/||T2|| : 8.7006
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 | 41 | | 0.989756 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.046037 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.050216 |
| 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | 0.035460 |
| 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | 0.031236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.198692
Printed all double excitations greater than 0.022837
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0155 %
Double Excitation Contribution (+/-): 55.3965 % / 44.5880 %
||T1||/||T2|| : 0.0125
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | -0.011358 |
| 5 7 | 2 1 | 42 | | -0.003577 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | -0.219224 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | -0.464520 |
| 2 1 7 6 | 1 7 1 1 | 31 45 | (+) 11055 | 0.697489 |
| 2 1 7 6 | 1 7 1 1 | 31 45 | (-) 11055 | 0.348417 |
| 2 1 7 6 | 2 7 1 1 | 32 45 | (+) 11056 | -0.248700 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.002490
Printed all double excitations greater than 0.199985
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5852 %
Double Excitation Contribution (+/-): 43.5844 % / 55.8304 %
||T1||/||T2|| : 0.0767
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 | 41 | | -0.070380 |
| 5 7 | 2 1 | 42 | | -0.027525 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.523291 |
| 2 1 7 6 | 1 7 1 1 | 31 45 | (+) 11055 | 0.616194 |
| 2 1 7 6 | 1 7 1 1 | 31 45 | (-) 11055 | -0.420657 |
| 2 1 7 6 | 2 7 1 1 | 32 45 | (+) 11056 | -0.227898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9424
Printed all single excitations greater than 0.015300
Printed all double excitations greater than 0.199414
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= 0.534118
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.249428 6.787283
2 0.536083 14.587570
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= 0.536083
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.249435 6.787465
2 0.536003 14.585371
Converged root to diff. 0.000081 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -192.118622827196589
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7036 %
Double Excitation Contribution (+/-): 0.3303 % / 0.9661 %
||T1||/||T2|| : 8.7258
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 | 41 | | 0.989796 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.045914 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.050097 |
| 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | 0.035345 |
| 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | 0.031056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.198699
Printed all double excitations greater than 0.022772
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5854 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0147 %
Double Excitation Contribution (+/-): 55.0585 % / 44.9268 %
||T1||/||T2|| : 0.0121
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 | 18 | | -0.002453 |
| 5 7 | 1 1 | 41 | | -0.011005 |
| 5 7 | 2 1 | 42 | | -0.003528 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | -0.219572 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | -0.466363 |
| 2 1 7 6 | 1 7 1 1 | 31 45 | (+) 11055 | 0.695144 |
| 2 1 7 6 | 1 7 1 1 | 31 45 | (-) 11055 | 0.349848 |
| 2 1 7 6 | 2 7 1 1 | 32 45 | (+) 11056 | -0.248458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.002421
Printed all double excitations greater than 0.199985
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.249435
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.249086 6.777975
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.249086
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.249085 6.777949
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -192.405540297284546
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7434 %
Double Excitation Contribution (+/-): 0.3188 % / 0.9378 %
||T1||/||T2|| : 8.8646
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 | 41 | | 0.990009 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.045360 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.049516 |
| 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | 0.034786 |
| 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | 0.029911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.198739
Printed all double excitations greater than 0.022419
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10938
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.751102
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5353234615 14.5668923864
2 0.5791507980 15.7594948797
3 0.6182324960 16.8229619787
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -192.119301901594895
@@ 4 2 -192.075474565060517
@@ 4 3 -192.036392867091422
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3741 %
Double Excitation Contribution : 98.6259 %
||T1||/||T2|| : 0.1180
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 | 31 | | -0.082717 |
| 7 6 | 1 1 | 24 | | -0.082717 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 4 1 1 | 39 42 | 7685 | -0.409466 |
| 6 1 3 5 | 2 3 1 1 | 15 45 | 9991 | 0.227492 |
| 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | 0.559380 |
| 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | 0.559380 |
| 3 2 6 6 | 1 3 1 1 | 24 58 | 10481 | 0.227492 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.023445
Printed all double excitations greater than 0.198621
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.9457 %
Double Excitation Contribution : 97.0543 %
||T1||/||T2|| : 0.1742
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 | 31 | | 0.121150 |
| 7 6 | 1 1 | 24 | | -0.121150 |
+-----------------------------------------------------------------------------+
| 6 1 3 5 | 2 3 1 1 | 15 45 | 9991 | 0.488654 |
| 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | 0.488654 |
| 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | -0.488654 |
| 3 2 6 6 | 1 3 1 1 | 24 58 | 10481 | -0.488654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.034326
Printed all double excitations greater than 0.197032
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8230 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1706 %
Double Excitation Contribution : 98.8294 %
||T1||/||T2|| : 0.1088
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 | 31 | | -0.076396 |
| 7 6 | 1 1 | 24 | | -0.076396 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.212264 |
| 4 1 6 6 | 1 4 1 1 | 39 42 | 7685 | 0.335424 |
| 6 1 3 5 | 2 3 1 1 | 15 45 | 9991 | 0.623299 |
| 3 2 6 6 | 1 3 1 1 | 24 58 | 10481 | 0.623299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.021639
Printed all double excitations greater than 0.198826
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.618232
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.541272 14.728768
2 0.585615 15.935390
3 0.624170 16.984542
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.624170
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.541019 14.721871
2 0.585339 15.927889
3 0.623918 16.977672
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.623918
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.541030 14.722165
2 0.585351 15.928209
3 0.623929 16.977965
Converged root to diff. -0.000011 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -192.030696613674252
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7222 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4310 %
Double Excitation Contribution : 98.5690 %
||T1||/||T2|| : 0.1205
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 | 31 | | -0.084413 |
| 7 6 | 1 1 | 24 | | -0.084413 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 4 1 1 | 39 42 | 7685 | -0.409292 |
| 6 1 3 5 | 2 3 1 1 | 15 45 | 9991 | 0.228599 |
| 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | 0.558501 |
| 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | 0.558501 |
| 3 2 6 6 | 1 3 1 1 | 24 58 | 10481 | 0.228599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.023925
Printed all double excitations greater than 0.198564
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.1327 %
Double Excitation Contribution : 96.8673 %
||T1||/||T2|| : 0.1798
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 | 31 | | 0.124939 |
| 7 6 | 1 1 | 24 | | -0.124939 |
+-----------------------------------------------------------------------------+
| 6 1 3 5 | 2 3 1 1 | 15 45 | 9991 | 0.488125 |
| 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | 0.488125 |
| 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | -0.488125 |
| 3 2 6 6 | 1 3 1 1 | 24 58 | 10481 | -0.488125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.035399
Printed all double excitations greater than 0.196842
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2945 %
Double Excitation Contribution : 98.7055 %
||T1||/||T2|| : 0.1145
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 | 31 | | -0.080342 |
| 7 6 | 1 1 | 24 | | -0.080342 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 4 1 1 | 39 42 | 7685 | 0.328490 |
| 6 1 3 5 | 2 3 1 1 | 15 45 | 9991 | 0.627777 |
| 3 2 6 6 | 1 3 1 1 | 24 58 | 10481 | 0.627777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9534
Printed all single excitations greater than 0.022755
Printed all double excitations greater than 0.198701
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= 0.585351
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.542657 14.766435
2 0.587113 15.976163
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= 0.587113
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.542583 14.764437
2 0.587034 15.973996
Converged root to diff. 0.000080 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -192.067591808840518
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4455 %
Double Excitation Contribution : 98.5545 %
||T1||/||T2|| : 0.1211
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 | 31 | | -0.084841 |
| 7 6 | 1 1 | 24 | | -0.084841 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 4 1 1 | 39 42 | 7685 | -0.409297 |
| 6 1 3 5 | 2 3 1 1 | 15 45 | 9991 | 0.228732 |
| 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | 0.558301 |
| 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | 0.558301 |
| 3 2 6 6 | 1 3 1 1 | 24 58 | 10481 | 0.228732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.024046
Printed all double excitations greater than 0.198549
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9740 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.1826 %
Double Excitation Contribution : 96.8174 %
||T1||/||T2|| : 0.1813
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 | 31 | | 0.125929 |
| 7 6 | 1 1 | 24 | | -0.125929 |
+-----------------------------------------------------------------------------+
| 6 1 3 5 | 2 3 1 1 | 15 45 | 9991 | 0.487982 |
| 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | 0.487982 |
| 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | -0.487982 |
| 3 2 6 6 | 1 3 1 1 | 24 58 | 10481 | -0.487982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.035680
Printed all double excitations greater than 0.196792
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.542583
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.544409 14.814129
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.544409
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.544335 14.812119
Converged root to diff. 0.000074 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -192.110289993736302
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4661 %
Double Excitation Contribution : 98.5339 %
||T1||/||T2|| : 0.1220
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 | 31 | | -0.085445 |
| 7 6 | 1 1 | 24 | | -0.085445 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 4 1 1 | 39 42 | 7685 | -0.409135 |
| 6 1 3 5 | 2 3 1 1 | 15 45 | 9991 | 0.229209 |
| 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | 0.558029 |
| 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | 0.558029 |
| 3 2 6 6 | 1 3 1 1 | 24 58 | 10481 | 0.229209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.024217
Printed all double excitations greater than 0.198528
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21839
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.698080
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5012103864 13.6386283957
2 0.5097370091 13.8706496013
3 0.5507090631 14.9855559051
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -192.153414976607280
@@ 4 2 -192.144888353931549
@@ 4 3 -192.103916299913379
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6386 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2054 %
Double Excitation Contribution (+/-): 0.0826 % / 97.7120 %
||T1||/||T2|| : 0.1502
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 | 31 | | -0.104717 |
| 7 6 | 1 1 | 24 | | 0.104717 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 4 1 1 | 39 42 | (-) 7685 | 0.445297 |
| 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | 0.575976 |
| 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | -0.575976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9401
Printed all single excitations greater than 0.029701
Printed all double excitations greater than 0.197782
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3462 %
Double Excitation Contribution (+/-): 0.0037 % / 99.6502 %
||T1||/||T2|| : 0.0589
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 | 31 | | -0.041492 |
| 7 6 | 1 1 | 24 | | -0.041492 |
+-----------------------------------------------------------------------------+
| 6 1 3 5 | 2 3 1 1 | 15 45 | (-) 9991 | 0.496001 |
| 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | -0.494615 |
| 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | -0.494615 |
| 3 2 6 6 | 1 3 1 1 | 24 58 | (-) 10481 | 0.496001 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.011768
Printed all double excitations greater than 0.199654
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.4006 %
Double Excitation Contribution (+/-): 0.1303 % / 92.4691 %
||T1||/||T2|| : 0.2827
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 | 31 | | -0.191953 |
| 7 6 | 1 1 | 24 | | -0.191953 |
+-----------------------------------------------------------------------------+
| 6 1 3 5 | 2 3 1 1 | 15 45 | (-) 9991 | -0.482761 |
| 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | -0.473487 |
| 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | -0.473487 |
| 3 2 6 6 | 1 3 1 1 | 24 58 | (-) 10481 | -0.482761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.054408
Printed all double excitations greater than 0.192457
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= 0.550709
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.507999 13.823357
2 0.516436 14.052944
3 0.558146 15.187929
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= 0.558146
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.507675 13.814550
2 0.516115 14.044199
3 0.557791 15.178261
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= 0.557791
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.507691 13.814969
2 0.516130 14.044617
3 0.557807 15.178701
Converged root to diff. -0.000016 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -192.096818343746264
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8150 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2769 %
Double Excitation Contribution (+/-): 0.0839 % / 97.6392 %
||T1||/||T2|| : 0.1526
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 | 31 | | -0.106403 |
| 7 6 | 1 1 | 24 | | 0.106403 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 4 1 1 | 39 42 | (-) 7685 | 0.445581 |
| 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | 0.574916 |
| 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | -0.574916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9393
Printed all single excitations greater than 0.030179
Printed all double excitations greater than 0.197710
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3524 %
Double Excitation Contribution (+/-): 0.0036 % / 99.6439 %
||T1||/||T2|| : 0.0595
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 | 31 | | -0.041865 |
| 7 6 | 1 1 | 24 | | -0.041865 |
+-----------------------------------------------------------------------------+
| 6 1 3 5 | 2 3 1 1 | 15 45 | (-) 9991 | 0.497248 |
| 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | -0.493220 |
| 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | -0.493220 |
| 3 2 6 6 | 1 3 1 1 | 24 58 | (-) 10481 | 0.497248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.011873
Printed all double excitations greater than 0.199647
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1787 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.9254 %
Double Excitation Contribution (+/-): 0.1316 % / 91.9430 %
||T1||/||T2|| : 0.2934
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 | 31 | | -0.198647 |
| 7 6 | 1 1 | 24 | | -0.198647 |
+-----------------------------------------------------------------------------+
| 6 1 3 5 | 2 3 1 1 | 15 45 | (-) 9991 | -0.480330 |
| 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | -0.473106 |
| 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | -0.473106 |
| 3 2 6 6 | 1 3 1 1 | 24 58 | (-) 10481 | -0.480330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.056304
Printed all double excitations greater than 0.191911
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= 0.516130
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.509489 13.863911
2 0.517908 14.092984
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= 0.517908
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.509415 13.861876
2 0.517834 14.090969
Converged root to diff. 0.000074 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -192.136791757525032
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8619 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2965 %
Double Excitation Contribution (+/-): 0.0841 % / 97.6194 %
||T1||/||T2|| : 0.1533
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 | 31 | | -0.106862 |
| 7 6 | 1 1 | 24 | | 0.106862 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 4 1 1 | 39 42 | (-) 7685 | 0.445608 |
| 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | 0.574693 |
| 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | -0.574693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9391
Printed all single excitations greater than 0.030308
Printed all double excitations greater than 0.197690
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3550 %
Double Excitation Contribution (+/-): 0.0036 % / 99.6413 %
||T1||/||T2|| : 0.0597
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | -0.042020 |
| 7 6 | 1 1 | 24 | | -0.042020 |
+-----------------------------------------------------------------------------+
| 6 1 3 5 | 2 3 1 1 | 15 45 | (-) 9991 | 0.497297 |
| 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | -0.493126 |
| 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | -0.493126 |
| 3 2 6 6 | 1 3 1 1 | 24 58 | (-) 10481 | 0.497297 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.011917
Printed all double excitations greater than 0.199645
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.509415
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.509772 13.871597
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.509772
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.509757 13.871190
Converged root to diff. 0.000015 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -192.144868482782670
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2978 %
Double Excitation Contribution (+/-): 0.0841 % / 97.6180 %
||T1||/||T2|| : 0.1534
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 | 31 | | -0.106893 |
| 7 6 | 1 1 | 24 | | 0.106893 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 4 1 1 | 39 42 | (-) 7685 | 0.445612 |
| 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | 0.574672 |
| 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | -0.574672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9391
Printed all single excitations greater than 0.030317
Printed all double excitations greater than 0.197689
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11962
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= 0.878421
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2392864597 6.5113157911
2 0.2790631292 7.5936940277
3 0.6469318719 17.6039117243
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -192.415338903355689
@@ 5 2 -192.375562233847745
@@ 5 3 -192.007693491143016
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7977 %
Double Excitation Contribution : 3.2023 %
||T1||/||T2|| : 5.4980
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 | 56 | | 0.695205 |
| 3 7 | 1 1 | 63 | | -0.695205 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | -0.037373 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.088262 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | 0.037373 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | 0.088262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.196772
Printed all double excitations greater than 0.035790
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3909 %
Double Excitation Contribution : 3.6091 %
||T1||/||T2|| : 5.1680
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 | 56 | | 0.693094 |
| 3 7 | 1 1 | 63 | | 0.693094 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | -0.060679 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.087190 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | -0.060679 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.087190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.196358
Printed all double excitations greater than 0.037995
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0591 %
Double Excitation Contribution : 99.9409 %
||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 6 | 1 1 | 56 | | 0.016802 |
| 3 7 | 1 1 | 63 | | -0.016802 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 7 2 1 1 | 38 39 | 6782 | 0.575102 |
| 2 5 5 6 | 7 3 1 1 | 38 40 | 6836 | -0.389267 |
| 4 5 6 7 | 3 2 1 1 | 41 42 | 9863 | -0.575102 |
| 4 5 6 7 | 3 3 1 1 | 41 43 | 9917 | 0.389267 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.004861
Printed all double excitations greater than 0.199941
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.646932
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.239039 6.504571
2 0.278507 7.578556
3 0.660841 17.982390
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= 0.660841
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.239054 6.504991
2 0.278534 7.579285
3 0.660074 17.961534
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= 0.660074
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.239053 6.504968
2 0.278532 7.579234
3 0.660117 17.962690
Converged root to diff. -0.000042 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -191.994508649737128
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8409 %
Double Excitation Contribution : 3.1591 %
||T1||/||T2|| : 5.5366
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 | 56 | | 0.695360 |
| 3 7 | 1 1 | 63 | | -0.695360 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | -0.036961 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.087623 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | 0.036961 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | 0.087623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.196816
Printed all double excitations greater than 0.035548
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4518 %
Double Excitation Contribution : 3.5482 %
||T1||/||T2|| : 5.2138
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 | 56 | | 0.693313 |
| 3 7 | 1 1 | 63 | | 0.693313 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | -0.059818 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.086398 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | -0.059818 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.086398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.196420
Printed all double excitations greater than 0.037673
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0514 %
Double Excitation Contribution : 99.9486 %
||T1||/||T2|| : 0.0227
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 | 56 | | 0.015624 |
| 3 7 | 1 1 | 63 | | -0.015624 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 7 2 1 1 | 38 39 | 6782 | 0.573996 |
| 2 5 5 6 | 7 3 1 1 | 38 40 | 6836 | -0.390177 |
| 4 5 6 7 | 3 2 1 1 | 41 42 | 9863 | -0.573996 |
| 4 5 6 7 | 3 3 1 1 | 41 43 | 9917 | 0.390177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.004534
Printed all double excitations greater than 0.199949
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.278532
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238746 6.496603
2 0.277898 7.561985
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= 0.277898
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238745 6.496589
2 0.277897 7.561957
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -192.376728539335517
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8975 %
Double Excitation Contribution : 3.1025 %
||T1||/||T2|| : 5.5886
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 | 56 | | 0.695564 |
| 3 7 | 1 1 | 63 | | -0.695564 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | -0.036425 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.086757 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | 0.036425 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | 0.086757 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.196873
Printed all double excitations greater than 0.035228
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5344 %
Double Excitation Contribution : 3.4656 %
||T1||/||T2|| : 5.2777
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 | 56 | | 0.693609 |
| 3 7 | 1 1 | 63 | | 0.693609 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | -0.058670 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.085289 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | -0.058670 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.085289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.196504
Printed all double excitations greater than 0.037233
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.238745
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238722 6.495962
Converged root to diff. 0.000023 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -192.415903135110568
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4960 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9022 %
Double Excitation Contribution : 3.0978 %
||T1||/||T2|| : 5.5930
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 | 56 | | 0.695581 |
| 3 7 | 1 1 | 63 | | -0.695581 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | -0.036382 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.086684 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | 0.036382 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | 0.086684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.196878
Printed all double excitations greater than 0.035201
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 23855
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= 0.831939
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1955100725 5.3200996989
2 0.2234181759 6.0795178242
3 0.6084085005 16.5556374645
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -192.459115290586169
@@ 5 2 -192.431207187142860
@@ 5 3 -192.046216862527046
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3318 %
Double Excitation Contribution (+/-): 0.2184 % / 0.4498 %
||T1||/||T2|| : 12.1927
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 | 56 | | 0.702652 |
| 3 7 | 1 1 | 63 | | 0.702649 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 56 | (+) 3802 | -0.024998 |
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | 0.018894 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.025132 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | 0.018899 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.025122 |
| 2 7 7 6 | 1 1 1 1 | 31 24 | (+) 11406 | 0.024998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.199331
Printed all double excitations greater than 0.016348
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2352 %
Double Excitation Contribution (+/-): 0.1444 % / 0.6204 %
||T1||/||T2|| : 11.3910
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 | 56 | | -0.703610 |
| 3 7 | 1 1 | 63 | | 0.703610 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | -0.032506 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.025295 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | 0.032505 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.025293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9968
Printed all single excitations greater than 0.199234
Printed all double excitations greater than 0.017490
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0402 %
Double Excitation Contribution (+/-): 0.0360 % / 99.9238 %
||T1||/||T2|| : 0.0201
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 | 56 | | -0.014067 |
| 3 7 | 1 1 | 63 | | 0.014066 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 7 2 1 1 | 38 39 | (-) 6782 | 0.694058 |
| 4 5 6 7 | 3 2 1 1 | 41 42 | (-) 9863 | -0.694057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.004010
Printed all double excitations greater than 0.199960
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.608409
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.195096 5.308837
2 0.223088 6.070524
3 0.621102 16.901033
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= 0.621102
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.195125 5.309630
2 0.223113 6.071227
3 0.620438 16.882988
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= 0.620438
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.195124 5.309589
2 0.223112 6.071190
3 0.620473 16.883934
Converged root to diff. -0.000035 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -192.034152180224623
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3096 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3400 %
Double Excitation Contribution (+/-): 0.2149 % / 0.4451 %
||T1||/||T2|| : 12.2683
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 | 56 | | 0.702678 |
| 3 7 | 1 1 | 63 | | 0.702677 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 56 | (+) 3802 | -0.024690 |
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | 0.018708 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.024940 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | 0.018708 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.024940 |
| 2 7 7 6 | 1 1 1 1 | 31 24 | (+) 11406 | 0.024690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.199339
Printed all double excitations greater than 0.016248
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2444 %
Double Excitation Contribution (+/-): 0.1429 % / 0.6127 %
||T1||/||T2|| : 11.4603
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 | 56 | | -0.703643 |
| 3 7 | 1 1 | 63 | | 0.703643 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | -0.032184 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.025108 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | 0.032184 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.025108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9968
Printed all single excitations greater than 0.199243
Printed all double excitations greater than 0.017386
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0369 %
Double Excitation Contribution (+/-): 0.0371 % / 99.9260 %
||T1||/||T2|| : 0.0192
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | -0.013477 |
| 3 7 | 1 1 | 63 | | 0.013477 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 7 2 1 1 | 38 39 | (-) 6782 | 0.693470 |
| 4 5 6 7 | 3 2 1 1 | 41 42 | (-) 9863 | -0.693470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.003844
Printed all double excitations greater than 0.199963
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.223112
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.194571 5.294550
2 0.222670 6.059149
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= 0.222670
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.194570 5.294529
2 0.222669 6.059130
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -192.431956420091865
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3515 %
Double Excitation Contribution (+/-): 0.2100 % / 0.4385 %
||T1||/||T2|| : 12.3773
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 | 56 | | 0.702718 |
| 3 7 | 1 1 | 63 | | 0.702718 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 56 | (+) 3802 | -0.024246 |
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | 0.018448 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.024671 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | 0.018448 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.024671 |
| 2 7 7 6 | 1 1 1 1 | 31 24 | (+) 11406 | 0.024246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.199350
Printed all double excitations greater than 0.016106
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2575 %
Double Excitation Contribution (+/-): 0.1410 % / 0.6015 %
||T1||/||T2|| : 11.5618
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 | 56 | | -0.703690 |
| 3 7 | 1 1 | 63 | | 0.703690 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | -0.031706 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.024830 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | 0.031706 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.024830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9968
Printed all single excitations greater than 0.199256
Printed all double excitations greater than 0.017234
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.194570
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.194523 5.293248
Converged root to diff. 0.000047 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -192.460102057966481
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2932 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3515 %
Double Excitation Contribution (+/-): 0.2100 % / 0.4385 %
||T1||/||T2|| : 12.3773
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 | 56 | | 0.702718 |
| 3 7 | 1 1 | 63 | | 0.702718 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 56 | (+) 3802 | -0.024246 |
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | 0.018448 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.024671 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | 0.018448 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.024671 |
| 2 7 7 6 | 1 1 1 1 | 31 24 | (+) 11406 | 0.024246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.199350
Printed all double excitations greater than 0.016106
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
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= 0.746759
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3190153947 8.6808504744
2 0.4119060325 11.2085333100
3 0.5475628133 14.8999420916
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -192.335609968343050
@@ 6 2 -192.242719330509431
@@ 6 3 -192.107062549763413
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6809 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3434 %
Double Excitation Contribution : 4.6566 %
||T1||/||T2|| : 4.5249
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 | 39 | | 0.950725 |
| 1 6 | 2 1 | 40 | | -0.218115 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | -0.066926 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.110115 |
| 7 5 3 6 | 7 7 1 1 | 42 44 | 3009 | 0.043529 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.085732 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.060913 |
| 3 7 6 5 | 2 5 1 1 | 25 35 | 10679 | -0.047723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.195288
Printed all double excitations greater than 0.043158
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5113 %
Double Excitation Contribution : 6.4887 %
||T1||/||T2|| : 3.7962
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 | 40 | | 0.946469 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | -0.133135 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.132647 |
| 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | -0.100683 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | -0.074055 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.193402
Printed all double excitations greater than 0.050946
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8999 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7113 %
Double Excitation Contribution : 99.2887 %
||T1||/||T2|| : 0.0846
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 39 | | 0.076060 |
| 1 6 | 2 1 | 40 | | -0.034401 |
+-----------------------------------------------------------------------------+
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | 0.604904 |
| 3 7 6 5 | 2 5 1 1 | 25 35 | 10679 | 0.758528 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.016868
Printed all double excitations greater than 0.199287
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= 0.547563
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.319073 8.682420
2 0.412348 11.220559
3 0.559917 15.236122
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= 0.559917
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.319069 8.682318
2 0.412325 11.219931
3 0.559211 15.216904
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= 0.559211
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.319069 8.682316
2 0.412325 11.219930
3 0.559249 15.217931
Converged root to diff. -0.000038 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -192.095376657905490
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5260 %
Double Excitation Contribution : 4.4740 %
||T1||/||T2|| : 4.6207
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 | 39 | | 0.951065 |
| 1 6 | 2 1 | 40 | | -0.220778 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | -0.063470 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.105306 |
| 7 5 3 6 | 7 7 1 1 | 42 44 | 3009 | 0.043190 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.085492 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.060502 |
| 3 7 6 5 | 2 5 1 1 | 25 35 | 10679 | -0.045845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.195475
Printed all double excitations greater than 0.042304
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9306 %
Double Excitation Contribution : 6.0694 %
||T1||/||T2|| : 3.9340
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 | 39 | | 0.195102 |
| 1 6 | 2 1 | 40 | | 0.947633 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | -0.124000 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.125937 |
| 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | -0.100173 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | -0.073692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.193836
Printed all double excitations greater than 0.049272
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6555 %
Double Excitation Contribution : 99.3445 %
||T1||/||T2|| : 0.0812
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 | 39 | | 0.076439 |
| 1 6 | 2 1 | 40 | | -0.024104 |
+-----------------------------------------------------------------------------+
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | 0.615291 |
| 3 7 6 5 | 2 5 1 1 | 25 35 | 10679 | 0.750012 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.016192
Printed all double excitations greater than 0.199343
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= 0.412325
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.319103 8.683243
2 0.412568 11.226555
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= 0.412568
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.319103 8.683243
2 0.412568 11.226554
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -192.242057079899467
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6402 %
Double Excitation Contribution : 4.3598 %
||T1||/||T2|| : 4.6837
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 | 39 | | 0.951267 |
| 1 6 | 2 1 | 40 | | -0.222476 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | -0.061284 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.102233 |
| 7 5 3 6 | 7 7 1 1 | 42 44 | 3009 | 0.042963 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.085291 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.060213 |
| 3 7 6 5 | 2 5 1 1 | 25 35 | 10679 | -0.044635 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.195592
Printed all double excitations greater than 0.041760
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2266 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1834 %
Double Excitation Contribution : 5.8166 %
||T1||/||T2|| : 4.0239
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 | 39 | | 0.198268 |
| 1 6 | 2 1 | 40 | | 0.948303 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | -0.118362 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.121631 |
| 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | -0.099797 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | -0.073392 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.194096
Printed all double excitations greater than 0.048235
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.319103
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.319121 8.683736
Converged root to diff. -0.000018 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -192.335503933962144
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7027 %
Double Excitation Contribution : 4.2973 %
||T1||/||T2|| : 4.7192
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 | 39 | | 0.951380 |
| 1 6 | 2 1 | 40 | | -0.223392 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | -0.060105 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.100520 |
| 7 5 3 6 | 7 7 1 1 | 42 44 | 3009 | 0.042817 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.085183 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.060046 |
| 3 7 6 5 | 2 5 1 1 | 25 35 | 10679 | -0.043920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.195656
Printed all double excitations greater than 0.041460
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
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= 0.722147
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2921097654 7.9487110564
2 0.4042957584 11.0014472152
3 0.5293038170 14.4030895268
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -192.362515597704004
@@ 6 2 -192.250329604696105
@@ 6 3 -192.125321546104402
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9487 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9913 %
Double Excitation Contribution (+/-): 0.2131 % / 0.7956 %
||T1||/||T2|| : 9.9065
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 | 39 | | 0.973646 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.037589 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.037993 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | (+) 6372 | -0.023240 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | 0.031802 |
| 3 7 6 5 | 2 5 1 1 | 25 35 | (-) 10679 | 0.024679 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.198989
Printed all double excitations greater than 0.020087
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7237 %
Double Excitation Contribution (+/-): 0.6947 % / 1.5817 %
||T1||/||T2|| : 6.5521
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 | 40 | | 0.971087 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.072578 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.062355 |
| 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | 0.043458 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | 0.038430 |
| 3 7 6 5 | 2 5 1 1 | 25 35 | (+) 10679 | 0.070098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.197711
Printed all double excitations greater than 0.030175
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4504 %
Double Excitation Contribution (+/-): 20.8284 % / 77.7212 %
||T1||/||T2|| : 0.1213
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 | 39 | | 0.104907 |
| 1 6 | 2 1 | 40 | | 0.058056 |
+-----------------------------------------------------------------------------+
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.460917 |
| 3 7 6 5 | 2 5 1 1 | 25 35 | (+) 10679 | -0.451149 |
| 3 7 6 5 | 2 5 1 1 | 25 35 | (-) 10679 | -0.712804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.024087
Printed all double excitations greater than 0.198544
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= 0.529304
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.292039 7.946773
2 0.404703 11.012520
3 0.540297 14.702228
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= 0.540297
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.292051 7.947107
2 0.404680 11.011901
3 0.539714 14.686370
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= 0.539714
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.292050 7.947085
2 0.404679 11.011873
3 0.539745 14.687214
Converged root to diff. -0.000031 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -192.114880174675420
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9471 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0210 %
Double Excitation Contribution (+/-): 0.2089 % / 0.7702 %
||T1||/||T2|| : 10.0570
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 | 39 | | 0.973563 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.035761 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.037705 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | (+) 6372 | -0.022991 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | 0.031659 |
| 3 7 6 5 | 2 5 1 1 | 25 35 | (-) 10679 | 0.023466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.199019
Printed all double excitations greater than 0.019789
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9176 %
Double Excitation Contribution (+/-): 0.6172 % / 1.4652 %
||T1||/||T2|| : 6.8573
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 | 40 | | 0.971515 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.067749 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.058888 |
| 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | 0.043268 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | 0.038217 |
| 3 7 6 5 | 2 5 1 1 | 25 35 | (+) 10679 | 0.064465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.197907
Printed all double excitations greater than 0.028861
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2051 %
Double Excitation Contribution (+/-): 19.3822 % / 79.4126 %
||T1||/||T2|| : 0.1104
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 39 | | 0.098397 |
| 1 6 | 2 1 | 40 | | 0.047423 |
+-----------------------------------------------------------------------------+
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.464135 |
| 3 7 6 5 | 2 5 1 1 | 25 35 | (+) 10679 | -0.434983 |
| 3 7 6 5 | 2 5 1 1 | 25 35 | (-) 10679 | -0.720662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.021956
Printed all double excitations greater than 0.198791
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= 0.404679
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291998 7.945681
2 0.404894 11.017714
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= 0.404894
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291999 7.945689
2 0.404894 11.017724
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -192.249731439576237
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0379 %
Double Excitation Contribution (+/-): 0.2063 % / 0.7558 %
||T1||/||T2|| : 10.1460
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 | 39 | | 0.973504 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.034708 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.037524 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | (+) 6372 | -0.022836 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | 0.031557 |
| 3 7 6 5 | 2 5 1 1 | 25 35 | (-) 10679 | 0.022782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.199036
Printed all double excitations greater than 0.019617
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0255 %
Double Excitation Contribution (+/-): 0.5770 % / 1.3975 %
||T1||/||T2|| : 7.0460
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 | 40 | | 0.971736 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.064864 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.056728 |
| 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | 0.043117 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | 0.038056 |
| 3 7 6 5 | 2 5 1 1 | 25 35 | (+) 10679 | 0.061381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.198016
Printed all double excitations greater than 0.028103
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.291999
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291962 7.944689
Converged root to diff. 0.000037 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -192.362663387401341
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0504 %
Double Excitation Contribution (+/-): 0.2045 % / 0.7452 %
||T1||/||T2|| : 10.2129
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 | 39 | | 0.973498 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.033909 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.037406 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | (+) 6372 | -0.022734 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | 0.031514 |
| 3 7 6 5 | 2 5 1 1 | 25 35 | (-) 10679 | 0.022228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.199048
Printed all double excitations greater than 0.019490
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
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= 0.746759
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3190153947 8.6808504744
2 0.4119060325 11.2085333100
3 0.5475628133 14.8999420914
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -192.335609968343078
@@ 7 2 -192.242719330509374
@@ 7 3 -192.107062549769068
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6809 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3434 %
Double Excitation Contribution : 4.6566 %
||T1||/||T2|| : 4.5249
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 | 42 | | 0.950725 |
| 1 7 | 2 1 | 43 | | -0.218115 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.110115 |
| 5 5 1 7 | 9 10 1 1 | 9 50 | 3390 | 0.043529 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | -0.066926 |
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.060913 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.085732 |
| 3 5 6 6 | 7 8 1 1 | 30 45 | 11054 | -0.047723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.195288
Printed all double excitations greater than 0.043158
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5113 %
Double Excitation Contribution : 6.4887 %
||T1||/||T2|| : 3.7962
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 | 43 | | 0.946469 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.132647 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | -0.133135 |
| 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | -0.074055 |
| 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | -0.100683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.193402
Printed all double excitations greater than 0.050946
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8999 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7113 %
Double Excitation Contribution : 99.2887 %
||T1||/||T2|| : 0.0846
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 42 | | 0.076060 |
| 1 7 | 2 1 | 43 | | -0.034401 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | 0.604904 |
| 3 5 6 6 | 7 8 1 1 | 30 45 | 11054 | 0.758528 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.016868
Printed all double excitations greater than 0.199287
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= 0.547563
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.319073 8.682420
2 0.412348 11.220559
3 0.559917 15.236122
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= 0.559917
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.319069 8.682318
2 0.412325 11.219931
3 0.559211 15.216904
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= 0.559211
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.319069 8.682316
2 0.412325 11.219930
3 0.559249 15.217931
Converged root to diff. -0.000038 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -192.095376657905462
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5260 %
Double Excitation Contribution : 4.4740 %
||T1||/||T2|| : 4.6207
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 | 42 | | 0.951065 |
| 1 7 | 2 1 | 43 | | -0.220778 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.105306 |
| 5 5 1 7 | 9 10 1 1 | 9 50 | 3390 | 0.043190 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | -0.063470 |
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.060502 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.085492 |
| 3 5 6 6 | 7 8 1 1 | 30 45 | 11054 | -0.045845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.195475
Printed all double excitations greater than 0.042304
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9306 %
Double Excitation Contribution : 6.0694 %
||T1||/||T2|| : 3.9340
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 | 42 | | 0.195102 |
| 1 7 | 2 1 | 43 | | 0.947633 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.125937 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | -0.124000 |
| 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | -0.073692 |
| 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | -0.100173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.193836
Printed all double excitations greater than 0.049272
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6555 %
Double Excitation Contribution : 99.3445 %
||T1||/||T2|| : 0.0812
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 | 42 | | 0.076439 |
| 1 7 | 2 1 | 43 | | -0.024104 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | 0.615291 |
| 3 5 6 6 | 7 8 1 1 | 30 45 | 11054 | 0.750012 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.016192
Printed all double excitations greater than 0.199343
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= 0.412325
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.319103 8.683243
2 0.412568 11.226555
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= 0.412568
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.319103 8.683243
2 0.412568 11.226554
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -192.242057079899439
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6402 %
Double Excitation Contribution : 4.3598 %
||T1||/||T2|| : 4.6837
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 | 42 | | 0.951267 |
| 1 7 | 2 1 | 43 | | -0.222476 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.102233 |
| 5 5 1 7 | 9 10 1 1 | 9 50 | 3390 | 0.042963 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | -0.061284 |
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.060213 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.085291 |
| 3 5 6 6 | 7 8 1 1 | 30 45 | 11054 | -0.044635 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.195592
Printed all double excitations greater than 0.041760
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2266 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1834 %
Double Excitation Contribution : 5.8166 %
||T1||/||T2|| : 4.0239
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 | 42 | | 0.198268 |
| 1 7 | 2 1 | 43 | | 0.948303 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.121631 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | -0.118362 |
| 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | -0.073392 |
| 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | -0.099797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.194096
Printed all double excitations greater than 0.048235
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.319103
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.319121 8.683736
Converged root to diff. -0.000018 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -192.335503933962144
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7027 %
Double Excitation Contribution : 4.2973 %
||T1||/||T2|| : 4.7192
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 | 42 | | 0.951380 |
| 1 7 | 2 1 | 43 | | -0.223392 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.100520 |
| 5 5 1 7 | 9 10 1 1 | 9 50 | 3390 | 0.042817 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | -0.060105 |
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.060046 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.085183 |
| 3 5 6 6 | 7 8 1 1 | 30 45 | 11054 | -0.043920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.195656
Printed all double excitations greater than 0.041460
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
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= 0.722147
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2921097654 7.9487110577
2 0.4042957583 11.0014472132
3 0.5293038167 14.4030895200
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -192.362515597657904
@@ 7 2 -192.250329604768382
@@ 7 3 -192.125321546355678
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9487 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9913 %
Double Excitation Contribution (+/-): 0.2131 % / 0.7956 %
||T1||/||T2|| : 9.9065
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 | 42 | | 0.973646 |
+-----------------------------------------------------------------------------+
| 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.037589 |
| 2 7 5 6 | 2 4 1 1 | 33 27 | (+) 5163 | 0.023240 |
| 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | 0.031802 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.037993 |
| 3 5 6 6 | 7 8 1 1 | 30 45 | (-) 11054 | 0.024679 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.198989
Printed all double excitations greater than 0.020087
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7237 %
Double Excitation Contribution (+/-): 0.6947 % / 1.5817 %
||T1||/||T2|| : 6.5521
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 | 43 | | 0.971087 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.062355 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | (+) 3011 | -0.070098 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.072578 |
| 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | 0.038430 |
| 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | 0.043458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.197711
Printed all double excitations greater than 0.030175
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4504 %
Double Excitation Contribution (+/-): 20.8284 % / 77.7212 %
||T1||/||T2|| : 0.1213
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 | 42 | | 0.104907 |
| 1 7 | 2 1 | 43 | | 0.058056 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.460884 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | (+) 3011 | 0.451149 |
| 3 5 6 6 | 7 8 1 1 | 30 45 | (-) 11054 | -0.712837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.024087
Printed all double excitations greater than 0.198544
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= 0.529304
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.292039 7.946773
2 0.404703 11.012520
3 0.540297 14.702228
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= 0.540297
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.292051 7.947107
2 0.404680 11.011901
3 0.539714 14.686370
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= 0.539714
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.292050 7.947085
2 0.404679 11.011873
3 0.539745 14.687214
Converged root to diff. -0.000031 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -192.114880174692644
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9471 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0210 %
Double Excitation Contribution (+/-): 0.2089 % / 0.7702 %
||T1||/||T2|| : 10.0570
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 | 42 | | 0.973563 |
+-----------------------------------------------------------------------------+
| 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.035761 |
| 2 7 5 6 | 2 4 1 1 | 33 27 | (+) 5163 | 0.022991 |
| 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | 0.031659 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.037705 |
| 3 5 6 6 | 7 8 1 1 | 30 45 | (-) 11054 | 0.023466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.199019
Printed all double excitations greater than 0.019789
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9176 %
Double Excitation Contribution (+/-): 0.6172 % / 1.4652 %
||T1||/||T2|| : 6.8573
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 | 43 | | 0.971515 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.058887 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | (+) 3011 | -0.064465 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.067749 |
| 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | 0.038217 |
| 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | 0.043268 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.197907
Printed all double excitations greater than 0.028861
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2051 %
Double Excitation Contribution (+/-): 19.3822 % / 79.4126 %
||T1||/||T2|| : 0.1104
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 42 | | 0.098396 |
| 1 7 | 2 1 | 43 | | 0.047423 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.464122 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | (+) 3011 | 0.434983 |
| 3 5 6 6 | 7 8 1 1 | 30 45 | (-) 11054 | -0.720675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.021956
Printed all double excitations greater than 0.198791
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= 0.404679
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291998 7.945681
2 0.404894 11.017714
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= 0.404894
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291999 7.945689
2 0.404894 11.017724
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -192.249731439578881
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0379 %
Double Excitation Contribution (+/-): 0.2063 % / 0.7558 %
||T1||/||T2|| : 10.1460
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 | 42 | | 0.973504 |
+-----------------------------------------------------------------------------+
| 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.034708 |
| 2 7 5 6 | 2 4 1 1 | 33 27 | (+) 5163 | 0.022836 |
| 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | 0.031557 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.037524 |
| 3 5 6 6 | 7 8 1 1 | 30 45 | (-) 11054 | 0.022782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.199036
Printed all double excitations greater than 0.019617
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0255 %
Double Excitation Contribution (+/-): 0.5770 % / 1.3975 %
||T1||/||T2|| : 7.0460
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 | 43 | | 0.971736 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.056728 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | (+) 3011 | -0.061381 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.064864 |
| 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | 0.038056 |
| 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | 0.043117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.198016
Printed all double excitations greater than 0.028103
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.291999
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291962 7.944689
Converged root to diff. 0.000037 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -192.362663387393269
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0504 %
Double Excitation Contribution (+/-): 0.2045 % / 0.7452 %
||T1||/||T2|| : 10.2129
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 | 42 | | 0.973498 |
+-----------------------------------------------------------------------------+
| 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.033909 |
| 2 7 5 6 | 2 4 1 1 | 33 27 | (+) 5163 | 0.022734 |
| 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | 0.031514 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.037406 |
| 3 5 6 6 | 7 8 1 1 | 30 45 | (-) 11054 | 0.022228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.199048
Printed all double excitations greater than 0.019490
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10938
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= 0.839165
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2392403720 6.5100616819
2 0.2446243492 6.6565671533
3 0.6140771392 16.7098889702
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -192.415384991023245
@@ 8 2 -192.410001013850632
@@ 8 3 -192.040548223823180
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5101 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8056 %
Double Excitation Contribution : 3.1944 %
||T1||/||T2|| : 5.5050
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 | 31 | | 0.695233 |
| 3 6 | 1 1 | 24 | | 0.695233 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.067736 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | -0.057710 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.057710 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.067736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.196780
Printed all double excitations greater than 0.035746
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6566 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1161 %
Double Excitation Contribution : 2.8839 %
||T1||/||T2|| : 5.8030
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 | 31 | | 0.696282 |
| 3 6 | 1 1 | 24 | | -0.696282 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.068301 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.053349 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.053349 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.068301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.197095
Printed all double excitations greater than 0.033964
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1156 %
Double Excitation Contribution : 99.8844 %
||T1||/||T2|| : 0.0340
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 | 31 | | -0.023896 |
| 3 6 | 1 1 | 24 | | 0.023896 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 3 2 1 1 | 41 39 | 4646 | 0.694941 |
| 3 5 5 6 | 7 5 1 1 | 38 42 | 7721 | -0.694941 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.006800
Printed all double excitations greater than 0.199884
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= 0.614077
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.239008 6.503737
2 0.244369 6.649629
3 0.629951 17.141836
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= 0.629951
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.239021 6.504098
2 0.244384 6.650038
3 0.628926 17.113942
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= 0.628926
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.239020 6.504067
2 0.244383 6.650004
3 0.628992 17.115749
Converged root to diff. -0.000066 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -192.025633127416199
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8445 %
Double Excitation Contribution : 3.1555 %
||T1||/||T2|| : 5.5399
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 | 31 | | 0.695373 |
| 3 6 | 1 1 | 24 | | 0.695373 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.067232 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | -0.057266 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.057266 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.067232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.196819
Printed all double excitations greater than 0.035528
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6500 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1488 %
Double Excitation Contribution : 2.8512 %
||T1||/||T2|| : 5.8372
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 | 31 | | 0.696400 |
| 3 6 | 1 1 | 24 | | -0.696400 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.067780 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.052883 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.052883 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.067780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.197128
Printed all double excitations greater than 0.033771
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1157 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1051 %
Double Excitation Contribution : 99.8949 %
||T1||/||T2|| : 0.0324
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | -0.022770 |
| 3 6 | 1 1 | 24 | | 0.022770 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 3 2 1 1 | 41 39 | 4646 | 0.694026 |
| 3 5 5 6 | 7 5 1 1 | 38 42 | 7721 | -0.694026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.006483
Printed all double excitations greater than 0.199895
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= 0.244383
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238724 6.495999
2 0.244056 6.641111
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= 0.244056
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238723 6.495992
2 0.244056 6.641104
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -192.410569292156140
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4960 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9021 %
Double Excitation Contribution : 3.0979 %
||T1||/||T2|| : 5.5928
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 | 31 | | 0.695580 |
| 3 6 | 1 1 | 24 | | 0.695580 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.066484 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | -0.056583 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.056583 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.066484 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.196878
Printed all double excitations greater than 0.035202
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1980 %
Double Excitation Contribution : 2.8020 %
||T1||/||T2|| : 5.8897
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 | 31 | | 0.696577 |
| 3 6 | 1 1 | 24 | | -0.696577 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.066997 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.052185 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.052185 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.066997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.197178
Printed all double excitations greater than 0.033478
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.238723
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238719 6.495877
Converged root to diff. 0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -192.415906281266047
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4959 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9021 %
Double Excitation Contribution : 3.0979 %
||T1||/||T2|| : 5.5928
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 | 31 | | 0.695580 |
| 3 6 | 1 1 | 24 | | 0.695580 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.066484 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | -0.056583 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.056583 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.066484 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.196878
Printed all double excitations greater than 0.035202
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21839
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= 0.799903
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2233668254 6.0781205050
2 0.2463038289 6.7022681202
3 0.5899066913 16.0521776248
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -192.431258537680748
@@ 8 2 -192.408321534170653
@@ 8 3 -192.064718671761710
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2366 %
Double Excitation Contribution (+/-): 0.1441 % / 0.6193 %
||T1||/||T2|| : 11.4016
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 | 31 | | 0.703615 |
| 3 6 | 1 1 | 24 | | 0.703615 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.030030 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.027698 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.027698 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.030030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9967
Printed all single excitations greater than 0.199235
Printed all double excitations greater than 0.017474
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1069 %
Double Excitation Contribution (+/-): 0.1670 % / 0.7260 %
||T1||/||T2|| : 10.5345
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 | 31 | | 0.703401 |
| 3 6 | 1 1 | 24 | | -0.703401 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.029972 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.029725 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.029725 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.029972 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9965
Printed all single excitations greater than 0.199105
Printed all double excitations greater than 0.018900
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2380 %
Double Excitation Contribution (+/-): 92.4094 % / 7.3526 %
||T1||/||T2|| : 0.0488
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 | 31 | | -0.034344 |
| 3 6 | 1 1 | 24 | | 0.034344 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 3 2 1 1 | 41 39 | (+) 4646 | 0.947361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9486
Printed all single excitations greater than 0.009758
Printed all double excitations greater than 0.199762
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= 0.589907
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223064 6.069878
2 0.246084 6.696277
3 0.603261 16.415568
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= 0.603261
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223091 6.070608
2 0.246108 6.696939
3 0.602477 16.394243
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= 0.602477
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223089 6.070565
2 0.246107 6.696900
3 0.602524 16.395500
Converged root to diff. -0.000046 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -192.052101790748310
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2451 %
Double Excitation Contribution (+/-): 0.1428 % / 0.6121 %
||T1||/||T2|| : 11.4658
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 | 31 | | 0.703645 |
| 3 6 | 1 1 | 24 | | 0.703645 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.029794 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.027450 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.027450 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.029794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9968
Printed all single excitations greater than 0.199244
Printed all double excitations greater than 0.017377
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1198 %
Double Excitation Contribution (+/-): 0.1647 % / 0.7155 %
||T1||/||T2|| : 10.6117
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 | 31 | | 0.703447 |
| 3 6 | 1 1 | 24 | | -0.703447 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.029726 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.029492 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.029492 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.029726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9966
Printed all single excitations greater than 0.199118
Printed all double excitations greater than 0.018764
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3955 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2192 %
Double Excitation Contribution (+/-): 91.9118 % / 7.8690 %
||T1||/||T2|| : 0.0469
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 | 31 | | -0.032948 |
| 3 6 | 1 1 | 24 | | 0.032948 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 3 2 1 1 | 41 39 | (+) 4646 | 0.944094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9452
Printed all single excitations greater than 0.009364
Printed all double excitations greater than 0.199781
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= 0.246107
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222691 6.059728
2 0.245808 6.688771
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= 0.245808
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222690 6.059716
2 0.245807 6.688760
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -192.408817961213913
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2568 %
Double Excitation Contribution (+/-): 0.1411 % / 0.6021 %
||T1||/||T2|| : 11.5565
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 | 31 | | 0.703688 |
| 3 6 | 1 1 | 24 | | 0.703688 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.029465 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.027110 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.027110 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.029465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9968
Printed all single excitations greater than 0.199255
Printed all double excitations greater than 0.017242
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6888 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1368 %
Double Excitation Contribution (+/-): 0.1617 % / 0.7015 %
||T1||/||T2|| : 10.7170
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 | 31 | | 0.703508 |
| 3 6 | 1 1 | 24 | | -0.703508 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.029388 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.029169 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.029169 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.029388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9966
Printed all single excitations greater than 0.199135
Printed all double excitations greater than 0.018581
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.222690
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222655 6.058747
Converged root to diff. 0.000036 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -192.431970497026640
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2568 %
Double Excitation Contribution (+/-): 0.1411 % / 0.6021 %
||T1||/||T2|| : 11.5565
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 | 31 | | 0.703688 |
| 3 6 | 1 1 | 24 | | 0.703688 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.029465 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.027110 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.027110 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.029465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9968
Printed all single excitations greater than 0.199255
Printed all double excitations greater than 0.017242
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -192.1701253941
Total MP2 energy: -192.6452076640
Total CC2 energy: -192.6466276579
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.7472813 | 20.33456 | 164009.292 | 98.57 |
| ^1Ag | 2 | 0.9243038 | 25.15159 | 202861.236 | 97.15 |
| ^1Ag | 3 | 1.2356422 | 33.62353 | 271192.109 | 5.50 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.6766230 | 18.41185 | 148501.575 | 99.64 |
| ^3Ag | 2 | 0.7118677 | 19.37090 | 156236.894 | 99.55 |
| ^3Ag | 3 | 1.2742853 | 34.67507 | 279673.287 | 98.45 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.2646883 | 7.20253 | 58092.360 | 96.95 |
| ^1B3u | 2 | 1.2144713 | 33.04744 | 266545.632 | 91.53 |
| ^1B3u | 3 | 1.3836004 | 37.64968 | 303665.189 | 2.25 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.2449110 | 6.66437 | 53751.743 | 99.06 |
| ^3B3u | 2 | 1.1797949 | 32.10385 | 258935.059 | 98.61 |
| ^3B3u | 3 | 1.3817207 | 37.59853 | 303252.642 | 41.31 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.2646884 | 7.20254 | 58092.390 | 96.95 |
| ^1B2u | 2 | 1.2144713 | 33.04745 | 266545.640 | 91.53 |
| ^1B2u | 3 | 1.3836003 | 37.64968 | 303665.171 | 2.25 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.2449110 | 6.66437 | 53751.746 | 99.06 |
| ^3B2u | 2 | 1.1797944 | 32.10384 | 258934.948 | 98.61 |
| ^3B2u | 3 | 1.3817207 | 37.59853 | 303252.628 | 41.31 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.7394921 | 20.12260 | 162299.753 | 98.40 |
| ^1B1g | 2 | 0.7472812 | 20.33456 | 164009.260 | 97.97 |
| ^1B1g | 3 | 1.2386841 | 33.70631 | 271859.740 | 0.08 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.7118677 | 19.37090 | 156236.894 | 99.55 |
| ^3B1g | 2 | 0.7387410 | 20.10216 | 162134.901 | 99.42 |
| ^3B1g | 3 | 1.2386803 | 33.70621 | 271858.901 | 0.31 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.2388509 | 6.49946 | 52421.716 | 97.92 |
| ^1B1u | 2 | 0.2786349 | 7.58204 | 61153.281 | 97.57 |
| ^1B1u | 3 | 1.3515084 | 36.77641 | 296621.798 | 10.80 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1934009 | 5.26271 | 42446.601 | 99.47 |
| ^3B1u | 2 | 0.2212441 | 6.02036 | 48557.466 | 99.40 |
| ^3B1u | 3 | 1.3070669 | 35.56710 | 286868.029 | 98.44 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.3214920 | 8.74824 | 70559.341 | 97.71 |
| ^1B2g | 2 | 0.4160672 | 11.32176 | 91316.185 | 97.38 |
| ^1B2g | 3 | 1.1914107 | 32.41994 | 261484.429 | 98.18 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2926093 | 7.96230 | 64220.312 | 99.35 |
| ^3B2g | 2 | 0.4076849 | 11.09367 | 89476.495 | 99.17 |
| ^3B2g | 3 | 1.1601626 | 31.56963 | 254626.263 | 99.54 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.3214920 | 8.74824 | 70559.346 | 97.71 |
| ^1B3g | 2 | 0.4160672 | 11.32176 | 91316.185 | 97.38 |
| ^1B3g | 3 | 1.1914107 | 32.41994 | 261484.428 | 98.18 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2926095 | 7.96231 | 64220.355 | 99.35 |
| ^3B3g | 2 | 0.4076849 | 11.09367 | 89476.484 | 99.17 |
| ^3B3g | 3 | 1.1601633 | 31.56965 | 254626.420 | 99.54 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2388508 | 6.49946 | 52421.701 | 97.92 |
| ^1Au | 2 | 0.2437572 | 6.63297 | 53498.514 | 98.06 |
| ^1Au | 3 | 1.3562947 | 36.90666 | 297672.269 | 0.01 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2212441 | 6.02036 | 48557.474 | 99.40 |
| ^3Au | 2 | 0.2451247 | 6.67018 | 53798.651 | 99.34 |
| ^3Au | 3 | 1.3562498 | 36.90543 | 297662.418 | 0.02 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -191.8993463316
2 ^1Ag -191.7223238491
3 ^1Ag -191.4109854787
1 ^3Ag -191.9700046890
2 ^3Ag -191.9347599819
3 ^3Ag -191.3723423901
1 ^1B3u -192.3819393890
2 ^1B3u -191.4321563866
3 ^1B3u -191.2630272374
1 ^3B3u -192.4017166933
2 ^3B3u -191.4668327090
3 ^3B3u -191.2649069427
1 ^1B2u -192.3819392517
2 ^1B2u -191.4321563495
3 ^1B2u -191.2630273225
1 ^3B2u -192.4017166822
2 ^3B2u -191.4668332150
3 ^3B2u -191.2649070078
1 ^1B1g -191.9071355652
2 ^1B1g -191.8993464788
3 ^1B1g -191.4079435298
1 ^3B1g -191.9347599819
2 ^3B1g -191.9078866853
3 ^3B1g -191.4079473513
1 ^1B1u -192.4077767421
2 ^1B1u -192.3679928073
3 ^1B1u -191.2951192903
1 ^3B1u -192.4532267119
2 ^3B1u -192.4253835610
3 ^3B1u -191.3395607311
1 ^1B2g -192.3251356400
2 ^1B2g -192.2305605017
3 ^1B2g -191.4552169240
1 ^3B2g -192.3540183831
2 ^3B2g -192.2389427438
3 ^3B2g -191.4864650270
1 ^1B3g -192.3251356197
2 ^1B3g -192.2305605019
3 ^1B3g -191.4552169283
1 ^3B3g -192.3540181880
2 ^3B3g -192.2389427950
3 ^3B3g -191.4864643114
1 ^1Au -192.4077768123
2 ^1Au -192.4028704897
3 ^1Au -191.2903329906
1 ^3Au -192.4253835266
2 ^3Au -192.4015029677
3 ^3Au -191.2903778748
Total SCF energy: -192.1701253941
Total RSTAR energy: -192.6466276579
Total CCSD energy: -192.6450282215
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.6602807 | 17.96715 | 144914.868 | 0.43 |
| ^1Ag | 2 | 0.6928832 | 18.85431 | 152070.294 | 28.46 |
| ^1Ag | 3 | 0.7511018 | 20.43852 | 164847.798 | 74.22 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.6666033 | 18.13920 | 146302.506 | 95.64 |
| ^3Ag | 2 | 0.6800315 | 18.50460 | 149249.651 | 16.03 |
| ^3Ag | 3 | 0.6980796 | 18.99571 | 153210.761 | 86.94 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.2682132 | 7.29845 | 58865.984 | 96.62 |
| ^1B3u | 2 | 0.7567614 | 20.59253 | 166089.930 | 0.01 |
| ^1B3u | 3 | 0.8496517 | 23.12020 | 186476.995 | 0.99 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.2481135 | 6.75151 | 54454.626 | 99.08 |
| ^3B3u | 2 | 0.6970160 | 18.96677 | 152977.334 | 0.00 |
| ^3B3u | 3 | 0.7518498 | 20.45888 | 165011.967 | 0.45 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.2682132 | 7.29845 | 58865.984 | 96.62 |
| ^1B2u | 2 | 0.7567614 | 20.59253 | 166089.929 | 0.01 |
| ^1B2u | 3 | 0.8496517 | 23.12020 | 186476.995 | 0.99 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.2481135 | 6.75151 | 54454.626 | 99.08 |
| ^3B2u | 2 | 0.6970160 | 18.96677 | 152977.330 | 0.00 |
| ^3B2u | 3 | 0.7518498 | 20.45888 | 165011.967 | 0.45 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.6928832 | 18.85431 | 152070.283 | 17.66 |
| ^1B1g | 2 | 0.7192838 | 19.57271 | 157864.547 | 64.74 |
| ^1B1g | 3 | 0.7511016 | 20.43851 | 164847.743 | 61.65 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.6697716 | 18.22541 | 146997.864 | 19.00 |
| ^3B1g | 2 | 0.6800314 | 18.50459 | 149249.632 | 16.03 |
| ^3B1g | 3 | 0.6980798 | 18.99572 | 153210.795 | 86.94 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.2381321 | 6.47990 | 52263.960 | 97.43 |
| ^1B1u | 2 | 0.2781161 | 7.56793 | 61039.437 | 97.19 |
| ^1B1u | 3 | 0.8784205 | 23.90304 | 192791.019 | 0.09 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1924072 | 5.23567 | 42228.493 | 99.45 |
| ^3B1u | 2 | 0.2211034 | 6.01653 | 48526.579 | 99.38 |
| ^3B1u | 3 | 0.8319393 | 22.63822 | 182589.574 | 0.14 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.3206804 | 8.72616 | 70381.218 | 97.08 |
| ^1B2g | 2 | 0.4157059 | 11.31193 | 91236.894 | 96.66 |
| ^1B2g | 3 | 0.7467592 | 20.32035 | 163894.689 | 0.36 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2920303 | 7.94655 | 64093.253 | 99.29 |
| ^3B2g | 2 | 0.4075050 | 11.08877 | 89436.998 | 99.02 |
| ^3B2g | 3 | 0.7221470 | 19.65062 | 158492.944 | 0.18 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.3206804 | 8.72616 | 70381.218 | 97.08 |
| ^1B3g | 2 | 0.4157059 | 11.31193 | 91236.894 | 96.66 |
| ^1B3g | 3 | 0.7467592 | 20.32035 | 163894.689 | 0.36 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2920303 | 7.94655 | 64093.253 | 99.29 |
| ^3B3g | 2 | 0.4075050 | 11.08877 | 89436.998 | 99.02 |
| ^3B3g | 3 | 0.7221470 | 19.65062 | 158492.944 | 0.18 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2381321 | 6.47990 | 52263.960 | 97.43 |
| ^1Au | 2 | 0.2431852 | 6.61741 | 53372.980 | 97.67 |
| ^1Au | 3 | 0.8391650 | 22.83484 | 184175.430 | 0.03 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2211034 | 6.01653 | 48526.579 | 99.38 |
| ^3Au | 2 | 0.2449222 | 6.66467 | 53754.215 | 99.29 |
| ^3Au | 3 | 0.7999032 | 21.76647 | 175558.462 | 0.07 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -191.9847474932
2 ^1Ag -191.9521449757
3 ^1Ag -191.8939263820
1 ^3Ag -191.9784249494
2 ^3Ag -191.9649967675
3 ^3Ag -191.9469486247
1 ^1B3u -192.3768150593
2 ^1B3u -191.8882668111
3 ^1B3u -191.7953765052
1 ^3B3u -192.3969146868
2 ^3B3u -191.9480121953
3 ^3B3u -191.8931783729
1 ^1B2u -192.3768150595
2 ^1B2u -191.8882668166
3 ^1B2u -191.7953765056
1 ^3B2u -192.3969146882
2 ^3B2u -191.9480122145
3 ^3B2u -191.8931783732
1 ^1B1g -191.9521450218
2 ^1B1g -191.9257444120
3 ^1B1g -191.8939266314
1 ^3B1g -191.9752566646
2 ^3B1g -191.9649968574
3 ^3B1g -191.9469484671
1 ^1B1u -192.4068960966
2 ^1B1u -192.3669120809
3 ^1B1u -191.7666076964
1 ^3B1u -192.4526210488
2 ^3B1u -192.4239248571
3 ^3B1u -191.8130889004
1 ^1B2g -192.3243477941
2 ^1B2g -192.2293223397
3 ^1B2g -191.8982690673
1 ^3B2g -192.3529978728
2 ^3B2g -192.2375232709
3 ^3B2g -191.9228812259
1 ^1B3g -192.3243477941
2 ^1B3g -192.2293223398
3 ^1B3g -191.8982690672
1 ^3B3g -192.3529978721
2 ^3B3g -192.2375232713
3 ^3B3g -191.9228812272
1 ^1Au -192.4068960968
2 ^1Au -192.4018430303
3 ^1Au -191.8058632082
1 ^3Au -192.4239248583
2 ^3Au -192.4001059947
3 ^3Au -191.8451250064
Total SCF energy: -192.1701253941
Total RSTAR energy: -192.6450282215
Total CC3 energy: -192.6546253631
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.5025171 | 13.67419 | 110289.757 | 0.07 |
| ^1Ag | 2 | 0.5443379 | 14.81219 | 119468.362 | 2.68 |
| ^1Ag | 3 | 0.5954297 | 16.20247 | 130681.721 | 1.21 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5178360 | 14.09103 | 113651.863 | 0.35 |
| ^3Ag | 2 | 0.5239152 | 14.25646 | 114986.101 | 4.67 |
| ^3Ag | 3 | 0.5578070 | 15.17870 | 122424.489 | 7.93 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.2681115 | 7.29569 | 58843.679 | 95.44 |
| ^1B3u | 2 | 0.5782410 | 15.73474 | 126909.238 | 0.04 |
| ^1B3u | 3 | 0.6769488 | 18.42071 | 148573.091 | 0.78 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.2490851 | 6.77795 | 54667.853 | 98.74 |
| ^3B3u | 2 | 0.5360025 | 14.58537 | 117638.959 | 0.01 |
| ^3B3u | 3 | 0.5811660 | 15.81433 | 127551.194 | 0.59 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.2681115 | 7.29569 | 58843.679 | 95.44 |
| ^1B2u | 2 | 0.5782410 | 15.73474 | 126909.238 | 0.04 |
| ^1B2u | 3 | 0.6769488 | 18.42071 | 148573.091 | 0.78 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.2490851 | 6.77795 | 54667.852 | 98.74 |
| ^3B2u | 2 | 0.5360025 | 14.58537 | 117638.958 | 0.01 |
| ^3B2u | 3 | 0.5811660 | 15.81433 | 127551.196 | 0.59 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.5443354 | 14.81212 | 119467.803 | 1.47 |
| ^1B1g | 2 | 0.5870336 | 15.97400 | 128838.972 | 3.18 |
| ^1B1g | 3 | 0.6239287 | 16.97796 | 136936.531 | 1.29 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.5097569 | 13.87119 | 111878.702 | 2.30 |
| ^3B1g | 2 | 0.5178336 | 14.09097 | 113651.339 | 0.36 |
| ^3B1g | 3 | 0.5578070 | 15.17870 | 122424.489 | 7.93 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.2387222 | 6.49596 | 52393.472 | 96.90 |
| ^1B1u | 2 | 0.2778968 | 7.56196 | 60991.302 | 96.53 |
| ^1B1u | 3 | 0.6601167 | 17.96269 | 144878.871 | 0.05 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1945233 | 5.29325 | 42692.930 | 99.35 |
| ^3B1u | 2 | 0.2226689 | 6.05913 | 48870.184 | 99.26 |
| ^3B1u | 3 | 0.6204732 | 16.88393 | 136178.122 | 0.04 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.3191214 | 8.68374 | 70039.057 | 95.70 |
| ^1B2g | 2 | 0.4125683 | 11.22655 | 90548.271 | 94.18 |
| ^1B2g | 3 | 0.5592487 | 15.21793 | 122740.902 | 0.66 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2919620 | 7.94469 | 64078.246 | 99.05 |
| ^3B2g | 2 | 0.4048939 | 11.01772 | 88863.944 | 98.03 |
| ^3B2g | 3 | 0.5397452 | 14.68721 | 118460.375 | 1.21 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.3191214 | 8.68374 | 70039.057 | 95.70 |
| ^1B3g | 2 | 0.4125683 | 11.22655 | 90548.271 | 94.18 |
| ^1B3g | 3 | 0.5592487 | 15.21793 | 122740.902 | 0.66 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2919620 | 7.94469 | 64078.246 | 99.05 |
| ^3B3g | 2 | 0.4048939 | 11.01772 | 88863.944 | 98.03 |
| ^3B3g | 3 | 0.5397452 | 14.68721 | 118460.375 | 1.21 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2387191 | 6.49588 | 52392.782 | 96.90 |
| ^1Au | 2 | 0.2440561 | 6.64110 | 53564.116 | 97.20 |
| ^1Au | 3 | 0.6289922 | 17.11575 | 138047.838 | 0.11 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2226549 | 6.05875 | 48867.094 | 99.26 |
| ^3Au | 2 | 0.2458074 | 6.68876 | 53948.488 | 99.14 |
| ^3Au | 3 | 0.6025236 | 16.39550 | 132238.638 | 0.22 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -192.1521082483
2 ^1Ag -192.1102874465
3 ^1Ag -192.0591956272
1 ^3Ag -192.1367893689
2 ^3Ag -192.1307101312
3 ^3Ag -192.0968183437
1 ^1B3u -192.3865138312
2 ^1B3u -192.0763843216
3 ^1B3u -191.9776765456
1 ^3B3u -192.4055402970
2 ^3B3u -192.1186228238
3 ^3B3u -192.0734593553
1 ^1B2u -192.3865138312
2 ^1B2u -192.0763843216
3 ^1B2u -191.9776765457
1 ^3B2u -192.4055402973
2 ^3B2u -192.1186228272
3 ^3B2u -192.0734593449
1 ^1B1g -192.1102899937
2 ^1B1g -192.0675918088
3 ^1B1g -192.0306966137
1 ^3B1g -192.1448684828
2 ^3B1g -192.1367917575
3 ^3B1g -192.0968183437
1 ^1B1u -192.4159031351
2 ^1B1u -192.3767285393
3 ^1B1u -191.9945086497
1 ^3B1u -192.4601020580
2 ^3B1u -192.4319564201
3 ^3B1u -192.0341521802
1 ^1B2g -192.3355039340
2 ^1B2g -192.2420570799
3 ^1B2g -192.0953766579
1 ^3B2g -192.3626633874
2 ^3B2g -192.2497314396
3 ^3B2g -192.1148801747
1 ^1B3g -192.3355039340
2 ^1B3g -192.2420570799
3 ^1B3g -192.0953766579
1 ^3B3g -192.3626633874
2 ^3B3g -192.2497314396
3 ^3B3g -192.1148801747
1 ^1Au -192.4159062813
2 ^1Au -192.4105692922
3 ^1Au -192.0256331274
1 ^3Au -192.4319704970
2 ^3Au -192.4088179612
3 ^3Au -192.0521017907
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 10889.015 2857.547
Date and time (Linux) : Wed Oct 9 11:58:59 2019
Host name : nazare020.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 3 hours 1 minute 30 seconds
Total wall time used in DALTON: 47 minutes 38 seconds
Date and time (Linux) : Wed Oct 9 11:58:59 2019
Host name : nazare020.cluster
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