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BSE-PES/Data/diatomics/F2/DZ/f2_f2-26.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 09:49:24 2019
Host name : nazare070.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/F2/DZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=9.0 Atoms=2
F 0.0000000 0.0000000000 0.000
F 0.00000000 0.0000000000 2.600
*******************************************************************
*********** 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-pVDZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: D(oo,h)
Symmetry Independent Centres
----------------------------
9 : 0.00000000 0.00000000 1.30000000 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-pVDZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
F 2 9.0000 27 15 [9s4p1d|3s2p1d]
----------------------------------------------------------------------
total: 2 18.0000 54 30
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.3000000000
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.3000000000
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
Symmetry Ag ( 1)
1 F z [ 3 - 6 ]/2
Symmetry B3u ( 2)
2 F x [ 1 + 4 ]/2
Symmetry B2u ( 3)
3 F y [ 2 + 5 ]/2
Symmetry B1u ( 5)
4 F z [ 3 + 6 ]/2
Symmetry B2g ( 6)
5 F x [ 1 - 4 ]/2
Symmetry B3g ( 7)
6 F y [ 2 - 5 ]/2
Interatomic separations (in Angstrom):
--------------------------------------
F _1 F _2
------ ------
F _1: 0.000000
F _2: 1.375861 0.000000
Max interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr)
between atoms 2 and 1, "F _2" and "F _1".
Min YX interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F _2 F _1 1.375861
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 17.981920 0.000000 1.000000 0.000000
IC 17.981920 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 28104.84 MHz ( 0.937477 cm-1)
@ Nuclear repulsion energy : 31.153846153846 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 8 3 3 1 8 3 3 1
Symmetry Ag ( 1)
1 F s 1 + 2
2 F s 3 + 4
3 F s 5 + 6
4 F pz 11 - 12
5 F pz 17 - 18
6 F dxx 19 + 20
7 F dyy 25 + 26
8 F dzz 29 + 30
Symmetry B3u( 2)
9 F px 7 + 8
10 F px 13 + 14
11 F dxz 23 - 24
Symmetry B2u( 3)
12 F py 9 + 10
13 F py 15 + 16
14 F dyz 27 - 28
Symmetry B1g( 4)
15 F dxy 21 + 22
Symmetry B1u( 5)
16 F s 1 - 2
17 F s 3 - 4
18 F s 5 - 6
19 F pz 11 + 12
20 F pz 17 + 18
21 F dxx 19 - 20
22 F dyy 25 - 26
23 F dzz 29 - 30
Symmetry B2g( 6)
24 F px 7 - 8
25 F px 13 - 14
26 F dxz 23 + 24
Symmetry B3g( 7)
27 F py 9 - 10
28 F py 15 - 16
29 F dyz 27 + 28
Symmetry Au ( 8)
30 F dxy 21 - 22
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: 15467 ( 14.3% )
HERMIT - Megabytes written: 0.179
Total CPU time used in HERMIT: 0.05 seconds
Total wall time used in HERMIT: 0.03 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
-26.386051 -1.806110 -0.790261
Huckel EHT eigenvalues for symmetry : 2
-0.804982
Huckel EHT eigenvalues for symmetry : 3
-0.804982
Huckel EHT eigenvalues for symmetry : 5
-26.386099 -1.446408 -0.555470
Huckel EHT eigenvalues for symmetry : 6
-0.655018
Huckel EHT eigenvalues for symmetry : 7
-0.655018
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 09:49:24 2019
Host name : nazare070.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 30 | 8 3 3 1 8 3 3 1
@ Number of basis functions 30 | 8 3 3 1 8 3 3 1
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 18 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -198.586928028 1.83D+00 -1.99D+02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.004058
@ MULPOP F _1 -0.00; F _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -198.683758730 3.32D-01 -9.68D-02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.998974
@ MULPOP F _1 -0.00; F _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -198.688660504 8.71D-02 -4.90D-03 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.001299
@ MULPOP F _1 -0.00; F _2 -0.00;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -198.689164446 2.81D-02 -5.04D-04 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.000438
@ MULPOP F _1 0.00; F _2 0.00;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -198.689209685 4.05D-03 -4.52D-05 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.000647
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 6 -198.689210577 2.46D-04 -8.92D-07 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.000623
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 7 -198.689210580 1.94D-05 -3.41D-09 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.000624
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 8 -198.689210580 2.01D-06 -2.38D-11 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.000624
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -198.689210580 2.77D-07 -2.27D-13 3 1 1 0 2 1 1 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -198.689210580239 2.77D-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 -26.42949478 -1.78755400 -0.75858530 1.48878937 1.74081462
3.44984920 3.86695534 7.50626336
2 B3u -0.81485462 1.31484614 3.62933690
3 B2u -0.81485462 1.31484614 3.62933690
4 B1g 3.86695534
5 B1u -26.42922312 -1.48994290 0.12595828 1.33576298 2.16956276
3.93341884 5.08463434 8.00253652
6 B2g -0.65574245 1.49618030 4.21105767
7 B3g -0.65574245 1.49618030 4.21105767
8 Au 3.93341884
E(LUMO) : 0.12595828 au (symmetry 5)
- E(HOMO) : -0.65574245 au (symmetry 7)
------------------------------------------
gap : 0.78170073 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.023 0.005
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -198.689210580239
@ Nuclear repulsion: 31.153846153846
@ Electronic energy: -229.843056734085
@ Final gradient norm: 0.000000276756
Date and time (Linux) : Wed Oct 9 09:49:24 2019
Host name : nazare070.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 0.7074 -0.0025 0.0057 -0.3057 0.2190 0.0469 0.0000
2 F :s 0.0020 0.6590 0.1907 -1.3584 0.9766 0.3315 0.0000
3 F :s -0.0003 -0.0290 0.0529 1.7860 -1.0619 -0.1551 -0.0000
4 F :pz -0.0011 -0.1079 0.6466 -0.5349 -0.8657 -0.2073 -0.0000
5 F :pz 0.0008 0.0155 -0.0066 0.6896 0.9582 0.1535 0.0000
6 F :dxx -0.0004 -0.0024 0.0038 -0.0802 0.0311 0.1560 -0.3529
7 F :dyy -0.0004 -0.0024 0.0038 -0.0802 0.0311 0.1560 0.3529
8 F :dzz -0.0006 0.0090 -0.0201 -0.0745 0.1198 -0.4181 -0.0000
Orbital 8
1 F :s 0.3797
2 F :s 2.8176
3 F :s -0.8660
4 F :pz 0.0514
5 F :pz -0.0462
6 F :dxx -0.5892
7 F :dyy -0.5892
8 F :dzz -0.5248
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3
1 F :px 0.6801 -0.9510 -0.0319
2 F :px -0.0123 1.0773 0.0839
3 F :dxz -0.0124 -0.0117 0.6954
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3
1 F :py 0.6801 -0.9510 -0.0319
2 F :py -0.0123 1.0773 0.0839
3 F :dyz -0.0124 -0.0117 0.6954
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1
1 F :dxy 0.7057
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7075 0.0021 -0.0019 -0.0696 0.5114 -0.0000 -0.2212
2 F :s 0.0022 0.7327 -0.2402 -0.4306 1.9903 -0.0000 -0.7699
3 F :s -0.0014 0.0217 -0.1887 0.0797 -3.3380 0.0000 1.5034
4 F :pz -0.0008 0.0925 0.7279 -0.8740 -0.2520 0.0000 0.0705
5 F :pz 0.0013 -0.0225 0.2563 1.4870 1.1962 -0.0000 -0.7635
6 F :dxx -0.0003 0.0001 -0.0014 -0.0185 0.0793 0.3542 -0.2612
7 F :dyy -0.0003 0.0001 -0.0014 -0.0185 0.0793 -0.3542 -0.2612
8 F :dzz -0.0006 -0.0034 0.0078 -0.0263 0.1454 -0.0000 0.4354
Orbital 8
1 F :s 0.3028
2 F :s 2.6051
3 F :s -0.1251
4 F :pz 0.0472
5 F :pz -0.3979
6 F :dxx -0.6172
7 F :dyy -0.6172
8 F :dzz -0.5661
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3
1 F :px 0.7462 -0.9184 0.0908
2 F :px 0.0075 1.3359 -0.1909
3 F :dxz -0.0003 0.0313 0.7254
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3
1 F :py 0.7462 -0.9184 0.0908
2 F :py 0.0075 1.3359 -0.1909
3 F :dyz -0.0003 0.0313 0.7254
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1
1 F :dxy 0.7085
Total CPU time used in SIRIUS : 0.05 seconds
Total wall time used in SIRIUS : 0.01 seconds
Date and time (Linux) : Wed Oct 9 09:49:24 2019
Host name : nazare070.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 35
Number of t2 amplitudes : 2582
Total number of amplitudes in ccsd : 2617
Iter. 1: Coupled cluster MP2 energy : -199.0912424657730639
Iter. 1: Coupled cluster CC2 energy : -199.0912648567309304
Iter. 2: Coupled cluster CC2 energy : -199.0955077517538996
Iter. 3: Coupled cluster CC2 energy : -199.0961242521334214
Iter. 4: Coupled cluster CC2 energy : -199.0961185511172005
Iter. 5: Coupled cluster CC2 energy : -199.0961191074865440
Iter. 6: Coupled cluster CC2 energy : -199.0961199474910757
Iter. 7: Coupled cluster CC2 energy : -199.0961200278167382
Iter. 8: Coupled cluster CC2 energy : -199.0961199864113382
Iter. 9: Coupled cluster CC2 energy : -199.0961199863120612
CC2 energy converged to within 0.10D-07 is -199.096119986312
Final 2-norm of the CC vector function: 2.00265962D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.6892105802
Total MP2 energy: -199.0912424658
Total CC2 energy: -199.0961199863
+--------------------------------------------+
! 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: 2617
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.818
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0281377420 27.9770511181
2 1.5354909103 41.7828331116
3 1.5498035216 42.1722990765
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.067982244320973
@@ 1 2 -197.560629075992040
@@ 1 3 -197.546316464703182
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.9771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2868 %
Double Excitation Contribution : 7.7132 %
||T1||/||T2|| : 3.4590
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | 0.955101 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 13 7 | 1358 | 0.138732 |
| 5 5 1 1 | 1 1 3 3 | 13 13 | 1364 | 0.167936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.192132
Printed all double excitations greater than 0.055545
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 41.7828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6317 %
Double Excitation Contribution : 4.3683 %
||T1||/||T2|| : 4.6789
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | -0.677243 |
| 3 3 | 1 1 | 18 | | 0.677243 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.064068 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.064068 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1457 | 0.045819 |
| 7 5 3 1 | 1 1 1 3 | 21 13 | 1496 | -0.045819 |
| 2 5 6 1 | 1 1 1 3 | 33 13 | 1814 | -0.094779 |
| 3 5 7 1 | 1 1 1 3 | 35 13 | 1881 | 0.094779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.195583
Printed all double excitations greater than 0.041801
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.1723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.8097 %
Double Excitation Contribution : 28.1903 %
||T1||/||T2|| : 1.5960
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | 0.459072 |
| 3 3 | 1 1 | 18 | | 0.459072 |
| 6 6 | 1 1 | 32 | | -0.378500 |
| 7 7 | 1 1 | 34 | | -0.378500 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.320908 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.320908 |
| 2 5 6 1 | 1 1 1 3 | 33 13 | 1814 | 0.128747 |
| 3 5 7 1 | 1 1 1 3 | 35 13 | 1881 | 0.128747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.169481
Printed all double excitations greater than 0.106189
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5199
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9292105176 25.2851044077
2 1.3862061395 37.7205878551
3 1.4683750885 39.9565186976
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.166909468662936
@@ 1 2 -197.709913846850753
@@ 1 3 -197.627744897810572
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.2851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9563 %
Double Excitation Contribution (+/-): 0.2179 % / 0.8258 %
||T1||/||T2|| : 9.7372
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | 0.986169 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.046655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.198954
Printed all double excitations greater than 0.020432
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.7206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7290 %
Double Excitation Contribution (+/-): 0.0955 % / 0.1755 %
||T1||/||T2|| : 19.1824
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | 0.551332 |
| 3 3 | 1 1 | 18 | | 0.551332 |
| 6 6 | 1 1 | 32 | | 0.419549 |
| 7 7 | 1 1 | 34 | | 0.419549 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 17 5 | (+) 771 | -0.014207 |
| 5 3 7 1 | 1 1 1 3 | 18 5 | (+) 1064 | -0.014207 |
| 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | -0.019402 |
| 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | -0.019402 |
| 3 2 7 6 | 1 1 1 1 | 35 33 | (+) 1901 | -0.011221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.199729
Printed all double excitations greater than 0.010412
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.9565 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5389 %
Double Excitation Contribution (+/-): 0.1489 % / 0.3122 %
||T1||/||T2|| : 14.6929
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | 0.597961 |
| 3 3 | 1 1 | 18 | | -0.597961 |
| 6 6 | 1 1 | 32 | | 0.374164 |
| 7 7 | 1 1 | 34 | | -0.374164 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 17 5 | (+) 771 | -0.022158 |
| 5 3 7 1 | 1 1 1 3 | 18 5 | (+) 1064 | 0.022158 |
| 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | -0.025563 |
| 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | 0.025563 |
| 3 2 7 6 | 1 1 1 1 | 35 33 | (-) 1901 | -0.016851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9988
Printed all single excitations greater than 0.199538
Printed all double excitations greater than 0.013581
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1972031122 5.3661696538
2 1.3936402725 37.9228809044
3 1.6266792599 44.2641943288
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.898916874100479
@@ 2 2 -197.702479713851858
@@ 2 3 -197.469440726366173
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2004 %
Double Excitation Contribution : 3.7996 %
||T1||/||T2|| : 5.0318
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 | 17 | | 0.976605 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.137402 |
| 1 5 6 1 | 2 5 1 2 | 19 11 | 1353 | -0.045483 |
| 1 5 6 1 | 4 5 1 2 | 21 11 | 1355 | -0.043388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.196164
Printed all double excitations greater than 0.038985
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.9229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3250 %
Double Excitation Contribution : 5.6750 %
||T1||/||T2|| : 4.0769
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 | 18 | | 0.963918 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | -0.047686 |
| 5 5 2 1 | 6 6 1 2 | 12 12 | 1369 | 0.114046 |
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.052964 |
| 6 1 1 5 | 2 1 2 2 | 4 28 | 1729 | -0.099944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.194242
Printed all double excitations greater than 0.047645
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 44.2642 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0643 %
Double Excitation Contribution : 2.9357 %
||T1||/||T2|| : 5.7501
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.984028 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 2 1 1 2 | 19 7 | 1261 | -0.104693 |
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.048194 |
| 6 1 1 5 | 1 3 1 1 | 1 25 | 1657 | 0.060516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.197042
Printed all double excitations greater than 0.034268
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1454746806 3.9585674270
2 1.3638051772 37.1110266654
3 1.6035667007 43.6352695979
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.950645305697435
@@ 2 2 -197.732314809071511
@@ 2 3 -197.492553285653742
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9695 %
Double Excitation Contribution (+/-): 0.2330 % / 0.7975 %
||T1||/||T2|| : 9.7999
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 | 17 | | 0.989492 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 1 1 2 | 1 26 | (+) 576 | 0.021430 |
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.057849 |
| 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.027055 |
| 1 5 6 1 | 4 5 1 2 | 21 11 | (-) 1355 | 0.021374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.198967
Printed all double excitations greater than 0.020303
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.1110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2137 %
Double Excitation Contribution (+/-): 0.5927 % / 1.1936 %
||T1||/||T2|| : 7.4150
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 | 18 | | 0.966543 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 6 6 1 2 | 12 12 | (+) 1369 | 0.052476 |
| 5 5 2 1 | 6 6 1 2 | 12 12 | (-) 1369 | -0.051693 |
| 6 1 1 5 | 2 1 2 2 | 4 28 | (-) 1729 | 0.043518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.198206
Printed all double excitations greater than 0.026730
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 43.6353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0507 %
Double Excitation Contribution (+/-): 0.2460 % / 0.7032 %
||T1||/||T2|| : 10.2149
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | -0.972056 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 3 2 | 5 8 | (+) 166 | 0.022529 |
| 1 1 2 1 | 5 3 1 2 | 11 8 | (+) 172 | 0.019898 |
| 1 5 6 1 | 2 1 1 2 | 19 7 | (-) 1261 | -0.044685 |
| 6 1 1 5 | 1 3 1 1 | 1 25 | (-) 1657 | 0.027224 |
| 6 1 1 5 | 2 1 2 2 | 4 28 | (-) 1729 | 0.019633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.199048
Printed all double excitations greater than 0.019486
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 19
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1972031122 5.3661696538
2 1.3936402725 37.9228809044
3 1.6266792599 44.2641943288
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.898916874100479
@@ 3 2 -197.702479713851858
@@ 3 3 -197.469440726366173
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2004 %
Double Excitation Contribution : 3.7996 %
||T1||/||T2|| : 5.0318
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 | 18 | | 0.976605 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.137402 |
| 5 5 3 1 | 2 1 1 3 | 9 13 | 1389 | -0.043388 |
| 5 5 3 1 | 4 1 1 3 | 11 13 | 1391 | -0.045483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.196164
Printed all double excitations greater than 0.038985
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.9229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3250 %
Double Excitation Contribution : 5.6750 %
||T1||/||T2|| : 4.0769
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 | 19 | | 0.963918 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | -0.047686 |
| 7 5 1 1 | 2 2 1 3 | 2 14 | 1405 | 0.114046 |
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.052964 |
| 3 1 5 5 | 2 2 2 2 | 17 29 | 1765 | -0.099944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.194242
Printed all double excitations greater than 0.047645
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 44.2642 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0643 %
Double Excitation Contribution : 2.9357 %
||T1||/||T2|| : 5.7501
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | 0.984028 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.048194 |
| 1 5 7 1 | 1 1 1 2 | 19 7 | 1261 | -0.104693 |
| 7 1 1 5 | 1 3 1 1 | 1 25 | 1657 | 0.060516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.197042
Printed all double excitations greater than 0.034268
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 19
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1454746806 3.9585674270
2 1.3638051772 37.1110266654
3 1.6035667007 43.6352695979
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.950645305697435
@@ 3 2 -197.732314809071482
@@ 3 3 -197.492553285653742
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9695 %
Double Excitation Contribution (+/-): 0.2330 % / 0.7975 %
||T1||/||T2|| : 9.7999
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 | 18 | | 0.989492 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 1 2 2 2 | 15 27 | (+) 613 | 0.021430 |
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.057849 |
| 5 5 3 1 | 2 1 1 3 | 9 13 | (-) 1389 | 0.021374 |
| 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.027055 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.198967
Printed all double excitations greater than 0.020303
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.1110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2137 %
Double Excitation Contribution (+/-): 0.5927 % / 1.1936 %
||T1||/||T2|| : 7.4150
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 | 19 | | 0.966543 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 2 2 1 3 | 2 14 | (+) 1405 | 0.052476 |
| 7 5 1 1 | 2 2 1 3 | 2 14 | (-) 1405 | -0.051693 |
| 3 1 5 5 | 2 2 2 2 | 17 29 | (-) 1765 | 0.043518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.198206
Printed all double excitations greater than 0.026730
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 43.6353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0507 %
Double Excitation Contribution (+/-): 0.2460 % / 0.7032 %
||T1||/||T2|| : 10.2149
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | -0.972056 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 3 2 | 5 8 | (+) 166 | 0.022529 |
| 7 1 5 1 | 1 3 1 2 | 13 8 | (+) 174 | 0.019898 |
| 1 5 7 1 | 1 1 1 2 | 19 7 | (-) 1261 | -0.044685 |
| 7 1 1 5 | 1 3 1 1 | 1 25 | (-) 1657 | 0.027224 |
| 3 1 5 5 | 2 2 2 2 | 17 29 | (-) 1765 | 0.019633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.199048
Printed all double excitations greater than 0.019486
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1994
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.421
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 4
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.5242292839 41.4763886677
2 1.5354915542 41.7828506333
3 1.5523665258 42.2420419676
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.571890702434587
@@ 4 2 -197.560628432083405
@@ 4 3 -197.543753460534873
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 41.4764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3285 %
Double Excitation Contribution : 2.6715 %
||T1||/||T2|| : 6.0359
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.659305 |
| 3 2 | 1 1 | 4 | | 0.659263 |
| 6 7 | 1 1 | 12 | | -0.227997 |
| 7 6 | 1 1 | 10 | | 0.227996 |
+-----------------------------------------------------------------------------+
| 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | -0.080575 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | 0.080568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.197310
Printed all double excitations greater than 0.032689
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 41.7829 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4870 %
Double Excitation Contribution : 5.5130 %
||T1||/||T2|| : 4.1399
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.673205 |
| 3 2 | 1 1 | 4 | | 0.673143 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.127388 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | 0.094203 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | 0.094208 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.194409
Printed all double excitations greater than 0.046960
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.2420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.7153 %
Double Excitation Contribution : 73.2847 %
||T1||/||T2|| : 0.6038
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.120706 |
| 3 2 | 1 1 | 4 | | -0.120694 |
| 6 7 | 1 1 | 12 | | 0.344831 |
| 7 6 | 1 1 | 10 | | 0.344876 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.843083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.103374
Printed all double excitations greater than 0.171213
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3975
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 4
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.4683752493 39.9565230741
2 1.5231359764 41.4466382566
3 1.5529069195 42.2567468282
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.627744736973796
@@ 4 2 -197.572984009957224
@@ 4 3 -197.543213066833971
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 39.9565 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5389 %
Double Excitation Contribution (+/-): 0.1489 % / 0.3122 %
||T1||/||T2|| : 14.6931
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.597953 |
| 3 2 | 1 1 | 4 | | 0.597965 |
| 6 7 | 1 1 | 12 | | 0.374165 |
| 7 6 | 1 1 | 10 | | 0.374169 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | -0.022157 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | -0.022157 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | -0.025562 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | -0.025564 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9987
Printed all single excitations greater than 0.199538
Printed all double excitations greater than 0.013580
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 41.4466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3181 %
Double Excitation Contribution (+/-): 0.3504 % / 1.3315 %
||T1||/||T2|| : 7.6456
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.653045 |
| 3 2 | 1 1 | 4 | | 0.653039 |
| 6 7 | 1 1 | 12 | | -0.255212 |
| 7 6 | 1 1 | 10 | | 0.255180 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | -0.033946 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | 0.033942 |
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.081697 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | 0.038152 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | -0.038156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9975
Printed all single excitations greater than 0.198311
Printed all double excitations greater than 0.025938
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.2567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 61.2441 %
Double Excitation Contribution (+/-): 1.0763 % / 37.6796 %
||T1||/||T2|| : 1.2571
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.298419 |
| 3 2 | 1 1 | 4 | | -0.298497 |
| 6 7 | 1 1 | 12 | | -0.465701 |
| 7 6 | 1 1 | 10 | | 0.465855 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.601657 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.156517
Printed all double excitations greater than 0.124508
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2523
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6218218329 16.9206328049
2 1.2780036701 34.7762488880
3 1.3910986831 37.8537207389
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.474298153423746
@@ 5 2 -197.818116316241003
@@ 5 3 -197.705021303244791
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.9206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1687 %
Double Excitation Contribution : 2.8313 %
||T1||/||T2|| : 5.8582
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.956622 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.099315 |
| 6 1 2 1 | 2 2 1 2 | 20 7 | 236 | 0.039970 |
| 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | 0.042886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.197148
Printed all double excitations greater than 0.033653
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.7762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5567 %
Double Excitation Contribution : 10.4433 %
||T1||/||T2|| : 2.9284
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.903496 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.224123 |
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | -0.115216 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | -0.115216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9450
Printed all single excitations greater than 0.189269
Printed all double excitations greater than 0.064632
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.8537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8910 %
Double Excitation Contribution : 4.1090 %
||T1||/||T2|| : 4.8308
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 | 33 | | 0.691165 |
| 3 7 | 1 1 | 35 | | -0.691165 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 4 3 1 3 | 4 13 | 436 | 0.087904 |
| 5 1 1 1 | 6 3 1 3 | 6 13 | 438 | -0.087904 |
| 6 1 2 1 | 2 3 1 3 | 20 13 | 452 | -0.060361 |
| 7 1 3 1 | 2 3 1 3 | 22 13 | 454 | 0.060361 |
| 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.047225 |
| 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | 0.047225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.195848
Printed all double excitations greater than 0.040541
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5010
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2975824957 8.0976316260
2 1.1786332316 32.0722417075
3 1.2909076510 35.1273840718
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.798537490564058
@@ 5 2 -197.917486754720642
@@ 5 3 -197.805212335280856
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6038 %
Double Excitation Contribution (+/-): 0.1039 % / 0.2923 %
||T1||/||T2|| : 15.8556
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.991261 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.015452 |
| 3 1 7 1 | 2 2 1 3 | 36 12 | (-) 432 | 0.014156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.199603
Printed all double excitations greater than 0.012589
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.0722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9489 %
Double Excitation Contribution (+/-): 0.2048 % / 0.8463 %
||T1||/||T2|| : 9.7025
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | -0.957186 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | -0.047663 |
| 1 6 5 6 | 3 1 2 1 | 30 32 | (-) 1146 | 0.023957 |
| 1 7 5 7 | 1 1 2 1 | 28 34 | (-) 1216 | 0.023957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.198946
Printed all double excitations greater than 0.020505
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.1274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0313 %
Double Excitation Contribution (+/-): 0.3853 % / 0.5835 %
||T1||/||T2|| : 10.1108
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 | 33 | | -0.656415 |
| 3 7 | 1 1 | 35 | | -0.656415 |
| 5 1 | 1 2 | 7 | | 0.220833 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 4 3 1 3 | 4 13 | (-) 436 | -0.035175 |
| 5 1 1 1 | 6 3 1 3 | 6 13 | (-) 438 | -0.035175 |
| 6 1 2 1 | 2 3 1 3 | 20 13 | (+) 452 | 0.021227 |
| 7 1 3 1 | 2 3 1 3 | 22 13 | (+) 454 | 0.021227 |
| 6 1 1 2 | 1 1 3 1 | 5 7 | (+) 1403 | 0.028790 |
| 7 1 1 3 | 1 1 3 1 | 5 8 | (+) 1955 | 0.028790 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.199029
Printed all double excitations greater than 0.019685
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no.316
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3409335805 9.2772746482
2 1.5242527869 41.4770282163
3 1.5666702914 42.6312672298
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.755186405844967
@@ 6 2 -197.571867199453635
@@ 6 3 -197.529449694904940
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8260 %
Double Excitation Contribution : 5.1740 %
||T1||/||T2|| : 4.2810
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.969934 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.172228 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.056672 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.049112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.194757
Printed all double excitations greater than 0.045493
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 41.4770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7723 %
Double Excitation Contribution : 8.2277 %
||T1||/||T2|| : 3.3398
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 | 18 | | 0.488251 |
| 1 6 | 2 1 | 19 | | 0.213935 |
| 5 2 | 2 1 | 8 | | 0.795357 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.243876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.191596
Printed all double excitations greater than 0.057368
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.6313 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6418 %
Double Excitation Contribution : 11.3582 %
||T1||/||T2|| : 2.7936
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 | 18 | | 0.776711 |
| 5 2 | 2 1 | 8 | | -0.518371 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.087086 |
| 5 1 1 2 | 6 3 1 1 | 6 9 | 294 | -0.206004 |
| 1 1 5 2 | 4 2 2 1 | 31 8 | 283 | 0.162910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.188300
Printed all double excitations greater than 0.067404
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3020829808 8.2200960536
2 1.4735537049 40.0974360175
3 1.5609958739 42.4768584743
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.794037005522057
@@ 6 2 -197.622566281430892
@@ 6 3 -197.535124112431902
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7743 %
Double Excitation Contribution (+/-): 0.2313 % / 0.9945 %
||T1||/||T2|| : 8.9768
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.988749 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.069969 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.028219 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.024217 |
| 7 5 2 7 | 1 1 1 1 | 4 18 | (+) 2157 | 0.022468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.198770
Printed all double excitations greater than 0.022143
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 40.0974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8143 %
Double Excitation Contribution (+/-): 0.1536 % / 1.0321 %
||T1||/||T2|| : 9.1291
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 | 18 | | 0.691608 |
| 5 2 | 2 1 | 8 | | 0.689492 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.077099 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.198811
Printed all double excitations greater than 0.021778
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.4769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3922 %
Double Excitation Contribution (+/-): 1.6650 % / 2.9427 %
||T1||/||T2|| : 4.5500
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 | 18 | | 0.698115 |
| 5 2 | 2 1 | 8 | | -0.667528 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | -0.059557 |
| 5 1 1 2 | 6 3 1 1 | 6 9 | (+) 294 | -0.088405 |
| 5 1 1 2 | 6 3 1 1 | 6 9 | (-) 294 | -0.100080 |
| 1 1 5 2 | 4 2 2 1 | 31 8 | (-) 283 | 0.083722 |
| 2 1 5 1 | 1 5 1 2 | 14 10 | (+) 1049 | -0.067415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.195338
Printed all double excitations greater than 0.042931
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no.317
Start vector guessed from diagonal
... selected element no. 19
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3409335805 9.2772746482
2 1.5242527869 41.4770282163
3 1.5666702914 42.6312672298
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.755186405844967
@@ 7 2 -197.571867199453635
@@ 7 3 -197.529449694904940
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8260 %
Double Excitation Contribution : 5.1740 %
||T1||/||T2|| : 4.2810
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.969934 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.172228 |
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.056672 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.049112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.194757
Printed all double excitations greater than 0.045493
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 41.4770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7723 %
Double Excitation Contribution : 8.2277 %
||T1||/||T2|| : 3.3398
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 | 19 | | 0.488251 |
| 1 7 | 2 1 | 20 | | 0.213935 |
| 5 3 | 2 1 | 9 | | 0.795357 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.243876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.191596
Printed all double excitations greater than 0.057368
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.6313 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6418 %
Double Excitation Contribution : 11.3582 %
||T1||/||T2|| : 2.7936
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 | 19 | | 0.776711 |
| 5 3 | 2 1 | 9 | | -0.518371 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.087086 |
| 5 1 1 3 | 1 2 2 1 | 7 9 | 295 | -0.206004 |
| 1 1 5 3 | 5 1 2 1 | 32 8 | 284 | 0.162910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.188300
Printed all double excitations greater than 0.067404
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 19
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3020829808 8.2200960536
2 1.4735537049 40.0974360175
3 1.5609958739 42.4768584743
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.794037005522085
@@ 7 2 -197.622566281430892
@@ 7 3 -197.535124112431902
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7743 %
Double Excitation Contribution (+/-): 0.2313 % / 0.9945 %
||T1||/||T2|| : 8.9768
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.988749 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.069969 |
| 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.028219 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | (+) 754 | -0.022468 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.024217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.198770
Printed all double excitations greater than 0.022143
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 40.0974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8143 %
Double Excitation Contribution (+/-): 0.1536 % / 1.0321 %
||T1||/||T2|| : 9.1291
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 | 19 | | 0.691608 |
| 5 3 | 2 1 | 9 | | 0.689492 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.077099 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.198811
Printed all double excitations greater than 0.021778
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.4769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3922 %
Double Excitation Contribution (+/-): 1.6650 % / 2.9427 %
||T1||/||T2|| : 4.5500
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 | 19 | | 0.698115 |
| 5 3 | 2 1 | 9 | | -0.667528 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | -0.059557 |
| 5 1 1 3 | 1 2 2 1 | 7 9 | (+) 295 | -0.088405 |
| 5 1 1 3 | 1 2 2 1 | 7 9 | (-) 295 | -0.100080 |
| 1 1 5 3 | 5 1 2 1 | 32 8 | (-) 284 | 0.083722 |
| 7 1 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.067415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.195338
Printed all double excitations greater than 0.042931
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1994
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.637
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 10
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.3838533761 37.6565659073
2 1.3910990122 37.8537296951
3 1.7074775838 46.4628285627
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.712266610212595
@@ 8 2 -197.705020974109431
@@ 8 3 -197.388642402511778
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 37.6566 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1521 %
Double Excitation Contribution : 3.8479 %
||T1||/||T2|| : 4.9988
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 | 12 | | -0.691101 |
| 3 6 | 1 1 | 10 | | 0.691117 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.086135 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | -0.086133 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | -0.058226 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | 0.058225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.196114
Printed all double excitations greater than 0.039232
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.8537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8911 %
Double Excitation Contribution : 4.1089 %
||T1||/||T2|| : 4.8309
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 | 12 | | 0.691160 |
| 3 6 | 1 1 | 10 | | 0.691171 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.087902 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | 0.087900 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | -0.060361 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | -0.060361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.195848
Printed all double excitations greater than 0.040541
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.4628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 55.1871 %
Double Excitation Contribution : 44.8129 %
||T1||/||T2|| : 1.1097
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.525185 |
| 7 2 | 1 1 | 4 | | -0.525154 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.454939 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.454966 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.148576
Printed all double excitations greater than 0.133885
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3975
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 10
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.3452262176 36.6054674555
2 1.3840814616 37.6627724306
3 1.6884296682 45.9445084120
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.750893768744959
@@ 8 2 -197.712038524670191
@@ 8 3 -197.407690318144404
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 36.6055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6869 %
Double Excitation Contribution (+/-): 0.5226 % / 0.7905 %
||T1||/||T2|| : 8.6691
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 | 12 | | 0.693334 |
| 3 6 | 1 1 | 10 | | 0.693335 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.039545 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.039545 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | (+) 166 | -0.023948 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | -0.024936 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | (+) 168 | -0.023948 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | -0.024936 |
| 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.036560 |
| 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.036560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198683
Printed all double excitations greater than 0.022918
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.6628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3395 %
Double Excitation Contribution (+/-): 0.6573 % / 1.0032 %
||T1||/||T2|| : 7.6956
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 | 12 | | -0.698881 |
| 3 6 | 1 1 | 10 | | 0.698881 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.043532 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | -0.043533 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | (+) 166 | -0.028059 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | -0.029408 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | (+) 168 | 0.028059 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | 0.029408 |
| 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.040352 |
| 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | 0.040352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.198333
Printed all double excitations greater than 0.025772
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 45.9445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2529 %
Double Excitation Contribution (+/-): 1.1825 % / 5.5647 %
||T1||/||T2|| : 3.7177
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.680404 |
| 7 2 | 1 1 | 4 | | 0.680422 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 2 2 1 1 | 22 5 | (+) 166 | 0.053005 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | 0.058067 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | (+) 168 | 0.053004 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | 0.058065 |
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | -0.139933 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.139930 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.193135
Printed all double excitations greater than 0.051951
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 35
Number of t2 amplitudes : 2582
Total number of amplitudes in ccsd : 2617
Iter. 1: Coupled cluster RSTAR energy : -199.0961199863120612
Iter. 1: Coupled cluster CCSD energy : -199.0895547437363007
Iter. 2: Coupled cluster CCSD energy : -199.0971898793676189
Iter. 3: Coupled cluster CCSD energy : -199.0984812900108238
Iter. 4: Coupled cluster CCSD energy : -199.0986881798411900
Iter. 5: Coupled cluster CCSD energy : -199.0987131314708733
Iter. 6: Coupled cluster CCSD energy : -199.0986787900876891
Iter. 7: Coupled cluster CCSD energy : -199.0986823307667635
Iter. 8: Coupled cluster CCSD energy : -199.0986807852682148
Iter. 9: Coupled cluster CCSD energy : -199.0986806736766539
Iter. 10: Coupled cluster CCSD energy : -199.0986805919428377
Iter. 11: Coupled cluster CCSD energy : -199.0986805910808073
CCSD energy converged to within 0.10D-07 is -199.098680591081
Final 2-norm of the CC vector function: 8.25172357D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.6892105802
Total RSTAR energy: -199.0961199863
Total CCSD energy: -199.0986805911
+--------------------------------------------+
! 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: 2617
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5048052691 13.7364501287
2 0.5124036505 13.9432126032
3 0.9207356212 25.0544907431
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.593875321980221
@@ 1 2 -198.586276940624430
@@ 1 3 -198.177944969922294
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7365 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0906 %
Double Excitation Contribution : 99.9094 %
||T1||/||T2|| : 0.0301
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | -0.008018 |
| 3 3 | 1 1 | 18 | | 0.008018 |
| 6 6 | 1 1 | 32 | | 0.018021 |
| 6 6 | 2 1 | 33 | | 0.007315 |
| 7 7 | 1 1 | 34 | | -0.018021 |
| 7 7 | 2 1 | 35 | | -0.007315 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.617896 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.617896 |
| 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.322092 |
| 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | 0.322092 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.006019
Printed all double excitations greater than 0.199909
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4884 %
Double Excitation Contribution : 99.5116 %
||T1||/||T2|| : 0.0701
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | -0.062329 |
| 6 6 | 1 1 | 32 | | 0.018125 |
| 7 7 | 1 1 | 34 | | 0.018125 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.608660 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.608660 |
| 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.334824 |
| 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | -0.334824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.013978
Printed all double excitations greater than 0.199511
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.0545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 61.8166 %
Double Excitation Contribution : 38.1834 %
||T1||/||T2|| : 1.2724
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | 0.778963 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 3 | 13 13 | 1364 | 0.519923 |
| 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.171229 |
| 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | -0.171229 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.157247
Printed all double excitations greater than 0.123585
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5199
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 0.9200275144 25.0352221776
2 1.3761183621 37.4460854704
3 1.4595984012 39.7176928868
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.178653076699504
@@ 1 2 -197.722562228946458
@@ 1 3 -197.639082189899028
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.0352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5570 %
Double Excitation Contribution (+/-): 0.1522 % / 1.2908 %
||T1||/||T2|| : 8.2643
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | 0.983931 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.066977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.198552
Printed all double excitations greater than 0.024025
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.4461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4620 %
Double Excitation Contribution (+/-): 0.0920 % / 0.4460 %
||T1||/||T2|| : 13.5970
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | 0.542611 |
| 3 3 | 1 1 | 18 | | 0.542611 |
| 6 6 | 1 1 | 32 | | 0.429484 |
| 7 7 | 1 1 | 34 | | 0.429484 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 17 5 | (-) 771 | 0.023653 |
| 5 3 7 1 | 1 1 1 3 | 18 5 | (-) 1064 | 0.023653 |
| 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | -0.023737 |
| 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | -0.023737 |
| 5 6 2 1 | 1 1 1 3 | 7 5 | (-) 1965 | 0.014934 |
| 5 7 3 1 | 1 1 1 3 | 8 5 | (-) 2248 | 0.014934 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.199461
Printed all double excitations greater than 0.014670
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.7177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3356 %
Double Excitation Contribution (+/-): 0.0827 % / 0.5817 %
||T1||/||T2|| : 12.2277
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | 0.573403 |
| 3 3 | 1 1 | 18 | | -0.573403 |
| 6 6 | 1 1 | 32 | | 0.409573 |
| 7 7 | 1 1 | 34 | | -0.409573 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 17 5 | (-) 771 | 0.026344 |
| 5 3 7 1 | 1 1 1 3 | 18 5 | (-) 1064 | -0.026344 |
| 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | -0.027532 |
| 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | 0.027532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9980
Printed all single excitations greater than 0.199335
Printed all double excitations greater than 0.016302
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
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 0.1923862902 5.2350972596
2 0.9812403367 26.7009078048
3 1.3891808452 37.8015337153
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.906294300872304
@@ 2 2 -198.117440254362066
@@ 2 3 -197.709499745902264
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7967 %
Double Excitation Contribution : 6.2033 %
||T1||/||T2|| : 3.8885
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 | 17 | | 0.964266 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.205380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.193697
Printed all double excitations greater than 0.049813
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.7009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.9432 %
Double Excitation Contribution : 95.0568 %
||T1||/||T2|| : 0.2280
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | -0.075708 |
| 5 6 | 1 1 | 17 | | 0.194189 |
| 5 6 | 2 1 | 18 | | -0.060502 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.236555 |
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | -0.927288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.044467
Printed all double excitations greater than 0.194994
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.8015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.4283 %
Double Excitation Contribution : 29.5717 %
||T1||/||T2|| : 1.5432
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 | 18 | | 0.826674 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.399421 |
| 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | -0.125412 |
| 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | 0.219039 |
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | -0.109764 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.167843
Printed all double excitations greater than 0.108760
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
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 0.1426192689 3.8808677221
2 0.9273843662 25.2354122988
3 1.3231169864 36.0038446711
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.956061322169091
@@ 2 2 -198.171296224886618
@@ 2 3 -197.775563604700125
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8809 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6571 %
Double Excitation Contribution (+/-): 0.1478 % / 1.1951 %
||T1||/||T2|| : 8.5711
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 | 17 | | 0.987665 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.081042 |
| 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.029541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.198653
Printed all double excitations greater than 0.023177
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.2354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.2763 %
Double Excitation Contribution (+/-): 1.6471 % / 87.0766 %
||T1||/||T2|| : 0.3565
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | -0.153536 |
| 5 6 | 1 1 | 17 | | 0.267631 |
| 5 6 | 2 1 | 18 | | -0.097933 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | 0.896669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9533
Printed all single excitations greater than 0.067160
Printed all double excitations greater than 0.188387
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.0038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.7274 %
Double Excitation Contribution (+/-): 0.7187 % / 84.5539 %
||T1||/||T2|| : 0.4156
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.094569 |
| 5 6 | 1 1 | 17 | | -0.120755 |
| 5 6 | 2 1 | 18 | | -0.328223 |
| 5 6 | 3 1 | 19 | | -0.084871 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | -0.843582 |
| 2 5 5 1 | 1 4 2 2 | 16 10 | (-) 1327 | 0.293496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.076753
Printed all double excitations greater than 0.184686
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
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 0.1923862902 5.2350972596
2 0.9812403367 26.7009078048
3 1.3891808452 37.8015337153
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.906294300872332
@@ 3 2 -198.117440254362094
@@ 3 3 -197.709499745902292
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7967 %
Double Excitation Contribution : 6.2033 %
||T1||/||T2|| : 3.8885
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 | 18 | | 0.964266 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.205380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.193697
Printed all double excitations greater than 0.049813
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.7009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.9432 %
Double Excitation Contribution : 95.0568 %
||T1||/||T2|| : 0.2280
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | -0.075708 |
| 5 7 | 1 1 | 18 | | 0.194189 |
| 5 7 | 2 1 | 19 | | -0.060502 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.236555 |
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | -0.927288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.044467
Printed all double excitations greater than 0.194994
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.8015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.4283 %
Double Excitation Contribution : 29.5717 %
||T1||/||T2|| : 1.5432
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 | 19 | | 0.826674 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | -0.125412 |
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.399421 |
| 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | 0.219039 |
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | -0.109764 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.167843
Printed all double excitations greater than 0.108760
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
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 0.1426192689 3.8808677221
2 0.9273843662 25.2354122988
3 1.3231169864 36.0038446711
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.956061322169091
@@ 3 2 -198.171296224886618
@@ 3 3 -197.775563604700125
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8809 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6571 %
Double Excitation Contribution (+/-): 0.1478 % / 1.1951 %
||T1||/||T2|| : 8.5711
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 | 18 | | 0.987665 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.081042 |
| 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.029541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.198653
Printed all double excitations greater than 0.023177
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.2354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.2763 %
Double Excitation Contribution (+/-): 1.6471 % / 87.0766 %
||T1||/||T2|| : 0.3565
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | -0.153536 |
| 5 7 | 1 1 | 18 | | 0.267631 |
| 5 7 | 2 1 | 19 | | -0.097933 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | 0.896669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9533
Printed all single excitations greater than 0.067160
Printed all double excitations greater than 0.188387
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.0038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.7274 %
Double Excitation Contribution (+/-): 0.7187 % / 84.5539 %
||T1||/||T2|| : 0.4156
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.094569 |
| 5 7 | 1 1 | 18 | | -0.120755 |
| 5 7 | 2 1 | 19 | | -0.328223 |
| 5 7 | 3 1 | 20 | | -0.084871 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | -0.843582 |
| 7 5 1 1 | 2 6 3 2 | 6 12 | (-) 1363 | 0.293496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.076753
Printed all double excitations greater than 0.184686
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1994
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 0.5048048025 13.7364374326
2 1.0545702879 28.6963172807
3 1.5203598425 41.3710958122
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.593875788552367
@@ 4 2 -198.044110303171834
@@ 4 3 -197.578320748562419
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0459 %
Double Excitation Contribution : 99.9541 %
||T1||/||T2|| : 0.0214
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.005707 |
| 3 2 | 1 1 | 4 | | -0.005707 |
| 6 7 | 1 1 | 12 | | 0.012823 |
| 6 7 | 2 1 | 13 | | 0.005209 |
| 7 6 | 1 1 | 10 | | 0.012823 |
| 7 6 | 2 1 | 11 | | 0.005209 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.879817 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | -0.458622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.004284
Printed all double excitations greater than 0.199954
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.6963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2619 %
Double Excitation Contribution : 99.7381 %
||T1||/||T2|| : 0.0512
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.030084 |
| 3 2 | 1 1 | 4 | | -0.030084 |
| 6 7 | 1 1 | 12 | | -0.018649 |
| 7 6 | 1 1 | 10 | | -0.018649 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.443353 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | -0.867893 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.010236
Printed all double excitations greater than 0.199738
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.3711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6848 %
Double Excitation Contribution : 2.3152 %
||T1||/||T2|| : 6.4956
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.602666 |
| 3 2 | 1 1 | 4 | | 0.602666 |
| 6 7 | 1 1 | 12 | | -0.353855 |
| 7 6 | 1 1 | 10 | | 0.353855 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 17 5 | 109 | 0.032390 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | 396 | -0.032390 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | -0.068775 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | 0.068775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.197671
Printed all double excitations greater than 0.030432
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3975
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 0.4908670360 13.3571715116
2 0.9757313054 26.5509994374
3 1.4595984011 39.7176928856
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.607813555118753
@@ 4 2 -198.122949285664248
@@ 4 3 -197.639082189943309
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1823 %
Double Excitation Contribution (+/-): 0.0489 % / 99.7688 %
||T1||/||T2|| : 0.0427
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.009038 |
| 3 2 | 1 1 | 4 | | 0.009038 |
| 6 7 | 1 1 | 12 | | 0.026416 |
| 6 7 | 2 1 | 13 | | 0.010764 |
| 7 6 | 1 1 | 10 | | -0.026416 |
| 7 6 | 2 1 | 11 | | -0.010764 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | -0.901964 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | 0.409785 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.008539
Printed all double excitations greater than 0.199818
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.5510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8587 %
Double Excitation Contribution (+/-): 0.0717 % / 99.0697 %
||T1||/||T2|| : 0.0931
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.055277 |
| 3 2 | 1 1 | 4 | | -0.055277 |
| 6 7 | 1 1 | 12 | | 0.031908 |
| 7 6 | 1 1 | 10 | | -0.031908 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | -0.393027 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | -0.888835 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.018533
Printed all double excitations greater than 0.199139
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.7177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3356 %
Double Excitation Contribution (+/-): 0.0827 % / 0.5817 %
||T1||/||T2|| : 12.2277
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.573403 |
| 3 2 | 1 1 | 4 | | 0.573403 |
| 6 7 | 1 1 | 12 | | 0.409573 |
| 7 6 | 1 1 | 10 | | 0.409573 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 17 5 | (-) 109 | -0.026344 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | (-) 396 | 0.026344 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | -0.027532 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | -0.027532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9980
Printed all single excitations greater than 0.199335
Printed all double excitations greater than 0.016302
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2523
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 0.6194965984 16.8573599549
2 1.0244181608 27.8758361663
3 1.2706544261 34.5762657855
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.479183992716003
@@ 5 2 -198.074262430239202
@@ 5 3 -197.828026165023601
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8574 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1985 %
Double Excitation Contribution : 4.8015 %
||T1||/||T2|| : 4.4527
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.944715 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.142039 |
| 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | 0.060696 |
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.059276 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.059276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.195139
Printed all double excitations greater than 0.043825
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.8758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.9942 %
Double Excitation Contribution : 90.0058 %
||T1||/||T2|| : 0.3332
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | -0.306880 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.641123 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.641123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.063227
Printed all double excitations greater than 0.189743
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.5763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.6188 %
Double Excitation Contribution : 28.3812 %
||T1||/||T2|| : 1.5885
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.802571 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.355738 |
| 6 1 2 1 | 2 2 1 2 | 20 7 | 236 | -0.144255 |
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.226775 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.226773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9457
Printed all single excitations greater than 0.169256
Printed all double excitations greater than 0.106548
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5010
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 0.2888490881 7.8599835141
2 0.5554483085 15.1145173305
3 1.1631180651 31.6500525510
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.809831503013640
@@ 5 2 -198.543232282613985
@@ 5 3 -197.935562525981368
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5450 %
Double Excitation Contribution (+/-): 0.0946 % / 0.3604 %
||T1||/||T2|| : 14.7907
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.990683 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 6 2 1 2 | 6 7 | (-) 222 | -0.013597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.199544
Printed all double excitations greater than 0.013491
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4356 %
Double Excitation Contribution (+/-): 0.0474 % / 99.5170 %
||T1||/||T2|| : 0.0661
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 | 33 | | 0.024870 |
| 3 7 | 1 1 | 35 | | 0.024870 |
| 5 1 | 1 2 | 7 | | 0.028293 |
| 5 1 | 1 3 | 13 | | 0.038458 |
| 6 2 | 1 1 | 19 | | -0.016431 |
| 7 3 | 1 1 | 21 | | -0.016431 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | 0.701000 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | 0.701000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.013200
Printed all double excitations greater than 0.199564
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.6501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8965 %
Double Excitation Contribution (+/-): 0.1213 % / 1.9821 %
||T1||/||T2|| : 6.8221
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | -0.957801 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | -0.105102 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.197885
Printed all double excitations greater than 0.029007
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
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 0.3192878004 8.6882630094
2 0.8634988472 23.4969988949
3 1.4082984591 38.3217504532
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.779392790712848
@@ 6 2 -198.235181743922112
@@ 6 3 -197.690382131969415
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.6378 %
Double Excitation Contribution : 12.3622 %
||T1||/||T2|| : 2.6626
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.932387 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.316401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.187230
Printed all double excitations greater than 0.070320
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.4970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.5290 %
Double Excitation Contribution : 88.4710 %
||T1||/||T2|| : 0.3610
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 | 19 | | -0.082562 |
| 5 2 | 1 1 | 7 | | 0.322164 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | -0.909074 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.067909
Printed all double excitations greater than 0.188118
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.3218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.2779 %
Double Excitation Contribution : 96.7221 %
||T1||/||T2|| : 0.1841
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 | 19 | | -0.155644 |
| 5 2 | 1 1 | 7 | | 0.056112 |
| 5 2 | 2 1 | 8 | | 0.060605 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | 0.659433 |
| 6 1 1 1 | 2 1 3 3 | 6 11 | 1064 | -0.704372 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.036210
Printed all double excitations greater than 0.196695
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
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 0.2927767773 7.9668613738
2 0.7869945505 21.4152110850
3 1.4307111189 38.9316299497
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.805903813818560
@@ 6 2 -198.311686040573335
@@ 6 3 -197.667969472185831
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7523 %
Double Excitation Contribution (+/-): 0.1249 % / 2.1228 %
||T1||/||T2|| : 6.5947
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.983507 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.126085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.197740
Printed all double excitations greater than 0.029985
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.4152 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.2530 %
Double Excitation Contribution (+/-): 1.2612 % / 75.4857 %
||T1||/||T2|| : 0.5504
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 | 19 | | -0.163383 |
| 5 2 | 1 1 | 7 | | 0.440049 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | -0.841690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.096443
Printed all double excitations greater than 0.175211
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.9316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.0639 %
Double Excitation Contribution (+/-): 0.7297 % / 78.2064 %
||T1||/||T2|| : 0.5166
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 | 18 | | 0.209855 |
| 1 6 | 2 1 | 19 | | -0.260682 |
| 5 2 | 2 1 | 8 | | 0.293625 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 3 | 11 5 | (-) 155 | 0.549803 |
| 6 1 1 1 | 2 1 3 3 | 6 11 | (-) 1064 | 0.662764 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.091791
Printed all double excitations greater than 0.177692
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
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 0.3192878004 8.6882630094
2 0.8634988472 23.4969988949
3 1.4082984591 38.3217504532
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.779392790712848
@@ 7 2 -198.235181743922112
@@ 7 3 -197.690382131969415
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.6378 %
Double Excitation Contribution : 12.3622 %
||T1||/||T2|| : 2.6626
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.932387 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.316401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.187230
Printed all double excitations greater than 0.070320
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.4970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.5290 %
Double Excitation Contribution : 88.4710 %
||T1||/||T2|| : 0.3610
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 | 20 | | -0.082562 |
| 5 3 | 1 1 | 8 | | 0.322164 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | -0.909074 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.067909
Printed all double excitations greater than 0.188118
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.3218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.2779 %
Double Excitation Contribution : 96.7221 %
||T1||/||T2|| : 0.1841
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 | 20 | | -0.155644 |
| 5 3 | 1 1 | 8 | | 0.056112 |
| 5 3 | 2 1 | 9 | | 0.060605 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | 0.659433 |
| 4 1 6 1 | 1 2 1 3 | 18 12 | 1398 | -0.704372 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.036210
Printed all double excitations greater than 0.196695
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
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 0.2927767773 7.9668613738
2 0.7869945505 21.4152110850
3 1.4307111189 38.9316299497
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.805903813818531
@@ 7 2 -198.311686040573335
@@ 7 3 -197.667969472185831
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7523 %
Double Excitation Contribution (+/-): 0.1249 % / 2.1228 %
||T1||/||T2|| : 6.5947
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.983507 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.126085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.197740
Printed all double excitations greater than 0.029985
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.4152 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.2530 %
Double Excitation Contribution (+/-): 1.2612 % / 75.4857 %
||T1||/||T2|| : 0.5504
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 | 20 | | -0.163383 |
| 5 3 | 1 1 | 8 | | 0.440049 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | -0.841690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.096443
Printed all double excitations greater than 0.175211
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.9316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.0639 %
Double Excitation Contribution (+/-): 0.7297 % / 78.2064 %
||T1||/||T2|| : 0.5166
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 | 19 | | 0.209855 |
| 1 7 | 2 1 | 20 | | -0.260682 |
| 5 3 | 2 1 | 9 | | 0.293625 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 1 2 3 | 12 5 | (-) 156 | 0.549803 |
| 4 1 6 1 | 1 2 1 3 | 18 12 | (-) 1398 | 0.662764 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.091791
Printed all double excitations greater than 0.177692
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1994
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 0.5499852382 14.9658596267
2 1.0021379409 27.2695605411
3 1.3938655154 37.9290100777
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.548695352871533
@@ 8 2 -198.096542650185569
@@ 8 3 -197.704815075639146
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0508 %
Double Excitation Contribution : 99.9492 %
||T1||/||T2|| : 0.0225
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 | 12 | | 0.012168 |
| 3 6 | 1 1 | 10 | | -0.012168 |
| 6 3 | 1 1 | 6 | | -0.008514 |
| 7 2 | 1 1 | 4 | | 0.008514 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.702620 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.702620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.004507
Printed all double excitations greater than 0.199949
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.2696 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2903 %
Double Excitation Contribution : 99.7097 %
||T1||/||T2|| : 0.0540
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | -0.032555 |
| 3 6 | 1 1 | 10 | | -0.032555 |
| 6 3 | 1 1 | 6 | | -0.018334 |
| 7 2 | 1 1 | 4 | | -0.018334 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.688004 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.688004 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.010775
Printed all double excitations greater than 0.199710
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.9290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6695 %
Double Excitation Contribution : 3.3305 %
||T1||/||T2|| : 5.3875
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 | 12 | | -0.687771 |
| 3 6 | 1 1 | 10 | | 0.687771 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.080525 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | -0.080525 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | -0.043397 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | 0.043397 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.196641
Printed all double excitations greater than 0.036499
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3975
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 0.5531138270 15.0509928574
2 0.9132407472 24.8505448469
3 1.3509013366 36.7598953012
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.545566764116330
@@ 8 2 -198.185439843929061
@@ 8 3 -197.747779254434619
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.0510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2026 %
Double Excitation Contribution (+/-): 0.0477 % / 99.7496 %
||T1||/||T2|| : 0.0451
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 | 12 | | 0.024302 |
| 3 6 | 1 1 | 10 | | 0.024302 |
| 6 3 | 1 1 | 6 | | -0.016879 |
| 7 2 | 1 1 | 4 | | -0.016879 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.701923 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.701923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.009003
Printed all double excitations greater than 0.199797
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.8505 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8982 %
Double Excitation Contribution (+/-): 0.0739 % / 99.0279 %
||T1||/||T2|| : 0.0952
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 | 12 | | 0.056037 |
| 3 6 | 1 1 | 10 | | -0.056037 |
| 6 3 | 1 1 | 6 | | 0.033707 |
| 7 2 | 1 1 | 4 | | -0.033707 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.685639 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.685639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.018955
Printed all double excitations greater than 0.199100
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.7599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9743 %
Double Excitation Contribution (+/-): 0.2808 % / 0.7449 %
||T1||/||T2|| : 9.8232
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 | 12 | | 0.686506 |
| 3 6 | 1 1 | 10 | | 0.686506 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.037802 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.037802 |
| 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.027689 |
| 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.027689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.198972
Printed all double excitations greater than 0.020255
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 35
Number of t2 amplitudes : 2582
Total number of amplitudes in ccsd : 2617
Iter. 1: Coupled cluster RSTAR energy : -199.0986805910808073
Iter. 1: Coupled cluster CC3 energy : -199.1070240765444623
Iter. 2: Coupled cluster CC3 energy : -199.1065747232291017
Iter. 3: Coupled cluster CC3 energy : -199.1072526258335245
Iter. 4: Coupled cluster CC3 energy : -199.1073199364845152
Iter. 5: Coupled cluster CC3 energy : -199.1072914457037371
Iter. 6: Coupled cluster CC3 energy : -199.1072995881790177
Iter. 7: Coupled cluster CC3 energy : -199.1072985955710521
Iter. 8: Coupled cluster CC3 energy : -199.1072988495564857
Iter. 9: Coupled cluster CC3 energy : -199.1072987568483939
Iter. 10: Coupled cluster CC3 energy : -199.1072986787295633
Iter. 11: Coupled cluster CC3 energy : -199.1072986871051285
CC3 energy converged to within 0.10D-07 is -199.107298687105
Final 2-norm of the CC vector function: 3.29212246D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.6892105802
Total RSTAR energy: -199.0986805911
Total CC3 energy: -199.1072986871
+--------------------------------------------+
! 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: 2617
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= 0.920736
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3855140996 10.4903722833
2 0.3986723940 10.8484276878
3 0.8359353726 22.7469585982
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.721784587478197
@@ 1 2 -198.708626293076151
@@ 1 3 -198.271363314516861
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0694 %
Double Excitation Contribution : 99.9306 %
||T1||/||T2|| : 0.0263
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | -0.006460 |
| 3 3 | 1 1 | 18 | | 0.006460 |
| 6 6 | 1 1 | 32 | | 0.015652 |
| 6 6 | 2 1 | 33 | | 0.007287 |
| 7 7 | 1 1 | 34 | | -0.015652 |
| 7 7 | 2 1 | 35 | | -0.007287 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.637474 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.637474 |
| 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.282273 |
| 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | 0.282273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.005268
Printed all double excitations greater than 0.199931
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3606 %
Double Excitation Contribution : 99.6394 %
||T1||/||T2|| : 0.0602
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | -0.053188 |
| 6 6 | 1 1 | 32 | | 0.015742 |
| 7 7 | 1 1 | 34 | | 0.015742 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.621910 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.621910 |
| 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.310144 |
| 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | -0.310144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.012011
Printed all double excitations greater than 0.199639
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.7470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.9780 %
Double Excitation Contribution : 65.0220 %
||T1||/||T2|| : 0.7334
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | 0.583109 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 3 | 13 13 | 1364 | 0.560598 |
| 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.352814 |
| 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | -0.352814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9504
Printed all single excitations greater than 0.118284
Printed all double excitations greater than 0.161272
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= 0.835935
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.387565 10.546187
2 0.400557 10.899724
3 0.838150 22.807226
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= 0.838150
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.387514 10.544783
2 0.400510 10.898432
3 0.838109 22.806094
Converged root to diff. 0.000042 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -198.269190142456893
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0697 %
Double Excitation Contribution : 99.9303 %
||T1||/||T2|| : 0.0264
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | -0.006492 |
| 3 3 | 1 1 | 18 | | 0.006492 |
| 6 6 | 1 1 | 32 | | 0.015696 |
| 6 6 | 2 1 | 33 | | 0.007281 |
| 7 7 | 1 1 | 34 | | -0.015696 |
| 7 7 | 2 1 | 35 | | -0.007281 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.636840 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.636840 |
| 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.283661 |
| 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | 0.283661 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.005281
Printed all double excitations greater than 0.199930
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3611 %
Double Excitation Contribution : 99.6389 %
||T1||/||T2|| : 0.0602
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | -0.053200 |
| 6 6 | 1 1 | 32 | | 0.015782 |
| 7 7 | 1 1 | 34 | | 0.015782 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.621445 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.621445 |
| 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.311079 |
| 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | -0.311079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.012019
Printed all double excitations greater than 0.199639
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.6032 %
Double Excitation Contribution : 64.3968 %
||T1||/||T2|| : 0.7436
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | 0.588351 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 3 | 13 13 | 1364 | 0.563222 |
| 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.347123 |
| 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | -0.347123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9510
Printed all single excitations greater than 0.119337
Printed all double excitations greater than 0.160495
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= 0.400510
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.396970 10.802097
2 0.409260 11.136519
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= 0.409260
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.396795 10.797349
2 0.409098 11.132128
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= 0.409098
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.396798 10.797434
2 0.409101 11.132207
Converged root to diff. -0.000003 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -198.698197582362013
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0713 %
Double Excitation Contribution : 99.9287 %
||T1||/||T2|| : 0.0267
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | -0.006642 |
| 3 3 | 1 1 | 18 | | 0.006642 |
| 6 6 | 1 1 | 32 | | 0.015886 |
| 6 6 | 2 1 | 33 | | 0.007259 |
| 7 7 | 1 1 | 34 | | -0.015886 |
| 7 7 | 2 1 | 35 | | -0.007259 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.634149 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.634149 |
| 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.289474 |
| 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | 0.289474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.005342
Printed all double excitations greater than 0.199929
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3634 %
Double Excitation Contribution : 99.6366 %
||T1||/||T2|| : 0.0604
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | -0.053272 |
| 6 6 | 1 1 | 32 | | 0.015956 |
| 7 7 | 1 1 | 34 | | 0.015956 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.619476 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.619476 |
| 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.315006 |
| 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | -0.315006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.012056
Printed all double excitations greater than 0.199636
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.396798
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.397043 10.804096
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.397043
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.397039 10.803968
Converged root to diff. 0.000005 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -198.710260171726759
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0714 %
Double Excitation Contribution : 99.9286 %
||T1||/||T2|| : 0.0267
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | -0.006646 |
| 3 3 | 1 1 | 18 | | 0.006646 |
| 6 6 | 1 1 | 32 | | 0.015894 |
| 6 6 | 2 1 | 33 | | 0.007261 |
| 7 7 | 1 1 | 34 | | -0.015894 |
| 7 7 | 2 1 | 35 | | -0.007261 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.634124 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.634124 |
| 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.289520 |
| 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | 0.289520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.005344
Printed all double excitations greater than 0.199929
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5199
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.459598
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9187098589 24.9993669476
2 1.3717431387 37.3270295839
3 1.4540371104 39.5663624672
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.188588828219793
@@ 1 2 -197.735555548430000
@@ 1 3 -197.653261576683576
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.9994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3170 %
Double Excitation Contribution (+/-): 0.1593 % / 1.5237 %
||T1||/||T2|| : 7.6432
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | 0.982687 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.076710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.198310
Printed all double excitations greater than 0.025946
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.3270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2480 %
Double Excitation Contribution (+/-): 0.1123 % / 0.6397 %
||T1||/||T2|| : 11.4883
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | 0.543418 |
| 3 3 | 1 1 | 18 | | 0.543418 |
| 6 6 | 1 1 | 32 | | 0.427823 |
| 7 7 | 1 1 | 34 | | 0.427823 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 17 5 | (-) 771 | 0.031457 |
| 5 3 7 1 | 1 1 1 3 | 18 5 | (-) 1064 | 0.031457 |
| 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | -0.028905 |
| 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | -0.028905 |
| 5 6 2 1 | 1 1 1 3 | 7 5 | (-) 1965 | 0.018337 |
| 5 7 3 1 | 1 1 1 3 | 8 5 | (-) 2248 | 0.018337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.199247
Printed all double excitations greater than 0.017344
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.5664 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0506 %
Double Excitation Contribution (+/-): 0.1153 % / 0.8341 %
||T1||/||T2|| : 10.2141
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | 0.574539 |
| 3 3 | 1 1 | 18 | | -0.574539 |
| 6 6 | 1 1 | 32 | | 0.406227 |
| 7 7 | 1 1 | 34 | | -0.406227 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 17 5 | (-) 771 | 0.035750 |
| 5 3 7 1 | 1 1 1 3 | 18 5 | (-) 1064 | -0.035750 |
| 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | -0.035226 |
| 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | 0.035226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9976
Printed all single excitations greater than 0.199048
Printed all double excitations greater than 0.019488
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.454037
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.918711 24.999398
2 1.371748 37.327152
3 1.454041 39.566481
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -197.653257236722084
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.9994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3170 %
Double Excitation Contribution (+/-): 0.1593 % / 1.5237 %
||T1||/||T2|| : 7.6432
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | 0.982687 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.076710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.198310
Printed all double excitations greater than 0.025946
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.3272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2480 %
Double Excitation Contribution (+/-): 0.1123 % / 0.6397 %
||T1||/||T2|| : 11.4883
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | 0.543418 |
| 3 3 | 1 1 | 18 | | 0.543418 |
| 6 6 | 1 1 | 32 | | 0.427823 |
| 7 7 | 1 1 | 34 | | 0.427823 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 17 5 | (-) 771 | 0.031457 |
| 5 3 7 1 | 1 1 1 3 | 18 5 | (-) 1064 | 0.031457 |
| 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | -0.028905 |
| 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | -0.028905 |
| 5 6 2 1 | 1 1 1 3 | 7 5 | (-) 1965 | 0.018337 |
| 5 7 3 1 | 1 1 1 3 | 8 5 | (-) 2248 | 0.018337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.199247
Printed all double excitations greater than 0.017344
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.5665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0506 %
Double Excitation Contribution (+/-): 0.1153 % / 0.8341 %
||T1||/||T2|| : 10.2141
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | 0.574539 |
| 3 3 | 1 1 | 18 | | -0.574539 |
| 6 6 | 1 1 | 32 | | 0.406227 |
| 7 7 | 1 1 | 34 | | -0.406227 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 17 5 | (-) 771 | 0.035750 |
| 5 3 7 1 | 1 1 1 3 | 18 5 | (-) 1064 | -0.035750 |
| 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | -0.035226 |
| 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | 0.035226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9976
Printed all single excitations greater than 0.199048
Printed all double excitations greater than 0.019488
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.371748
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.918830 25.002627
2 1.371852 37.329980
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.371852
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.918830 25.002626
2 1.371851 37.329978
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -197.735447197603293
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.0026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3216 %
Double Excitation Contribution (+/-): 0.1591 % / 1.5194 %
||T1||/||T2|| : 7.6537
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | 0.982709 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.076556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.198314
Printed all double excitations greater than 0.025911
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.3300 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2527 %
Double Excitation Contribution (+/-): 0.1116 % / 0.6357 %
||T1||/||T2|| : 11.5246
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | 0.543438 |
| 3 3 | 1 1 | 18 | | 0.543438 |
| 6 6 | 1 1 | 32 | | 0.427821 |
| 7 7 | 1 1 | 34 | | 0.427821 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 17 5 | (-) 771 | 0.031325 |
| 5 3 7 1 | 1 1 1 3 | 18 5 | (-) 1064 | 0.031325 |
| 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | -0.028777 |
| 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | -0.028777 |
| 5 6 2 1 | 1 1 1 3 | 7 5 | (-) 1965 | 0.018290 |
| 5 7 3 1 | 1 1 1 3 | 8 5 | (-) 2248 | 0.018290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.199251
Printed all double excitations greater than 0.017289
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.918830
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.919403 25.018217
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.919403
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.919402 25.018214
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -198.187896223263095
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.0182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3437 %
Double Excitation Contribution (+/-): 0.1584 % / 1.4979 %
||T1||/||T2|| : 7.7056
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | 0.982819 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.075721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.198337
Printed all double excitations greater than 0.025739
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.389181
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1885688852 5.1312203849
2 0.8534615391 23.2238698491
3 1.2768120339 34.7438228197
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.918729801917124
@@ 2 2 -198.253837147997700
@@ 2 3 -197.830486653156328
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8304 %
Double Excitation Contribution : 8.1696 %
||T1||/||T2|| : 3.3527
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 | 17 | | 0.953999 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.245841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.191656
Printed all double excitations greater than 0.057165
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.2239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.3456 %
Double Excitation Contribution : 94.6544 %
||T1||/||T2|| : 0.2376
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | -0.067076 |
| 5 6 | 1 1 | 17 | | 0.215333 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.221150 |
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | -0.931810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.046241
Printed all double excitations greater than 0.194581
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.7438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9937 %
Double Excitation Contribution : 98.0063 %
||T1||/||T2|| : 0.1426
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | -0.062750 |
| 5 6 | 1 1 | 17 | | 0.057054 |
| 5 6 | 2 1 | 18 | | 0.100012 |
| 5 6 | 3 1 | 19 | | 0.043687 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.849135 |
| 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | 0.439576 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.028240
Printed all double excitations greater than 0.197996
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= 1.276812
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.188759 5.136396
2 0.856895 23.317309
3 1.279867 34.826951
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= 1.279867
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.188755 5.136273
2 0.856803 23.314787
3 1.279785 34.824726
Converged root to diff. 0.000082 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -197.827513507945099
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8898 %
Double Excitation Contribution : 8.1102 %
||T1||/||T2|| : 3.3660
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 | 17 | | 0.954313 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.244725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.191718
Printed all double excitations greater than 0.056957
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.3148 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.3489 %
Double Excitation Contribution : 94.6511 %
||T1||/||T2|| : 0.2377
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | -0.067271 |
| 5 6 | 1 1 | 17 | | 0.215169 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.222364 |
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | -0.931379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.046255
Printed all double excitations greater than 0.194578
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.8247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0240 %
Double Excitation Contribution : 97.9760 %
||T1||/||T2|| : 0.1437
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | -0.063244 |
| 5 6 | 1 1 | 17 | | 0.057437 |
| 5 6 | 2 1 | 18 | | 0.100879 |
| 5 6 | 3 1 | 19 | | 0.043826 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.847951 |
| 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | 0.440923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.028454
Printed all double excitations greater than 0.197966
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= 0.856803
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.189430 5.154651
2 0.868043 23.620643
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= 0.868043
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.189413 5.154196
2 0.867776 23.613380
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= 0.867776
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.189414 5.154206
2 0.867782 23.613558
Converged root to diff. -0.000007 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.239516373329195
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0808 %
Double Excitation Contribution : 7.9192 %
||T1||/||T2|| : 3.4099
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 | 17 | | 0.955321 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.241094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.191918
Printed all double excitations greater than 0.056282
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.6136 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.3510 %
Double Excitation Contribution : 94.6490 %
||T1||/||T2|| : 0.2378
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | -0.067910 |
| 5 6 | 1 1 | 17 | | 0.214425 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.225996 |
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | -0.930118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.046265
Printed all double excitations greater than 0.194575
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.189414
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.190359 5.179937
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.190359
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.190358 5.179908
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -198.916940578481586
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3174 %
Double Excitation Contribution : 7.6826 %
||T1||/||T2|| : 3.4665
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 | 17 | | 0.956568 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.236529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.192164
Printed all double excitations greater than 0.055435
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.323117
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1412601867 3.8438852141
2 0.7985723083 21.7302579006
3 1.1779363388 32.0532782887
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.966038500395769
@@ 2 2 -198.308726378806341
@@ 2 3 -197.929362348350139
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8439 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3110 %
Double Excitation Contribution (+/-): 0.1520 % / 1.5370 %
||T1||/||T2|| : 7.6293
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 | 17 | | 0.985812 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.097453 |
| 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.031287 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.198304
Printed all double excitations greater than 0.025992
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.7303 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.1461 %
Double Excitation Contribution (+/-): 1.5373 % / 87.3166 %
||T1||/||T2|| : 0.3542
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | -0.133146 |
| 5 6 | 1 1 | 17 | | 0.294208 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | 0.907272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.066772
Printed all double excitations greater than 0.188525
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.0533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.9631 %
Double Excitation Contribution (+/-): 0.6081 % / 95.4288 %
||T1||/||T2|| : 0.2031
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.072130 |
| 5 6 | 1 1 | 17 | | -0.104689 |
| 5 6 | 2 1 | 18 | | -0.120126 |
| 5 6 | 3 1 | 19 | | -0.078043 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | -0.927074 |
| 2 5 5 1 | 1 4 2 2 | 16 10 | (-) 1327 | 0.231300 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.039815
Printed all double excitations greater than 0.195997
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= 1.177936
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141438 3.848717
2 0.802986 21.850365
3 1.182613 32.180531
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= 1.182613
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141433 3.848598
2 0.802848 21.846618
3 1.182468 32.176580
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= 1.182468
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141433 3.848599
2 0.802853 21.846730
3 1.182472 32.176700
Converged root to diff. -0.000004 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -197.924826673141837
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3247 %
Double Excitation Contribution (+/-): 0.1518 % / 1.5235 %
||T1||/||T2|| : 7.6610
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 | 17 | | 0.985887 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.096863 |
| 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.031215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.198318
Printed all double excitations greater than 0.025887
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.8467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.1967 %
Double Excitation Contribution (+/-): 1.5433 % / 87.2600 %
||T1||/||T2|| : 0.3551
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | -0.133794 |
| 5 6 | 1 1 | 17 | | 0.294274 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | 0.906410 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.066923
Printed all double excitations greater than 0.188471
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.1767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.9939 %
Double Excitation Contribution (+/-): 0.6173 % / 95.3888 %
||T1||/||T2|| : 0.2040
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.073609 |
| 5 6 | 1 1 | 17 | | -0.105320 |
| 5 6 | 2 1 | 18 | | -0.119653 |
| 5 6 | 3 1 | 19 | | -0.078413 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | -0.925526 |
| 2 5 5 1 | 1 4 2 2 | 16 10 | (-) 1327 | 0.235104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.039970
Printed all double excitations greater than 0.195965
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= 0.802853
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141876 3.860636
2 0.812932 22.120998
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= 0.812932
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141867 3.860406
2 0.812688 22.114368
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= 0.812688
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141867 3.860408
2 0.812694 22.114524
Converged root to diff. -0.000006 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.294604873005369
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3556 %
Double Excitation Contribution (+/-): 0.1513 % / 1.4931 %
||T1||/||T2|| : 7.7338
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 | 17 | | 0.986056 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.095523 |
| 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.031047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.198349
Printed all double excitations greater than 0.025647
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.1145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.2919 %
Double Excitation Contribution (+/-): 1.5564 % / 87.1517 %
||T1||/||T2|| : 0.3568
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | -0.135302 |
| 5 6 | 1 1 | 17 | | 0.294031 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | 0.904607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.067207
Printed all double excitations greater than 0.188370
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.141867
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.142563 3.879335
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.142563
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.142563 3.879335
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -198.964735736772354
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3980 %
Double Excitation Contribution (+/-): 0.1507 % / 1.4513 %
||T1||/||T2|| : 7.8372
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 | 17 | | 0.986290 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.093657 |
| 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.030821 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.198392
Printed all double excitations greater than 0.025314
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.389181
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1885688852 5.1312203849
2 0.8534615391 23.2238698491
3 1.2768120339 34.7438228197
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.918729801917124
@@ 3 2 -198.253837147997700
@@ 3 3 -197.830486653156328
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8304 %
Double Excitation Contribution : 8.1696 %
||T1||/||T2|| : 3.3527
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 | 18 | | 0.953999 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.245841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.191656
Printed all double excitations greater than 0.057165
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.2239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.3456 %
Double Excitation Contribution : 94.6544 %
||T1||/||T2|| : 0.2376
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | -0.067076 |
| 5 7 | 1 1 | 18 | | 0.215333 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.221150 |
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | -0.931810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.046241
Printed all double excitations greater than 0.194581
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.7438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9937 %
Double Excitation Contribution : 98.0063 %
||T1||/||T2|| : 0.1426
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | -0.062750 |
| 5 7 | 1 1 | 18 | | 0.057054 |
| 5 7 | 2 1 | 19 | | 0.100012 |
| 5 7 | 3 1 | 20 | | 0.043687 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.849135 |
| 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | 0.439576 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.028240
Printed all double excitations greater than 0.197996
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= 1.276812
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.188759 5.136396
2 0.856895 23.317309
3 1.279867 34.826951
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= 1.279867
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.188755 5.136273
2 0.856803 23.314787
3 1.279785 34.824726
Converged root to diff. 0.000082 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -197.827513507945099
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8898 %
Double Excitation Contribution : 8.1102 %
||T1||/||T2|| : 3.3660
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 | 18 | | 0.954313 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.244725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.191718
Printed all double excitations greater than 0.056957
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.3148 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.3489 %
Double Excitation Contribution : 94.6511 %
||T1||/||T2|| : 0.2377
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | -0.067271 |
| 5 7 | 1 1 | 18 | | 0.215169 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.222364 |
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | -0.931379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.046255
Printed all double excitations greater than 0.194578
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.8247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0240 %
Double Excitation Contribution : 97.9760 %
||T1||/||T2|| : 0.1437
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | -0.063244 |
| 5 7 | 1 1 | 18 | | 0.057437 |
| 5 7 | 2 1 | 19 | | 0.100879 |
| 5 7 | 3 1 | 20 | | 0.043826 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.847951 |
| 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | 0.440923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.028454
Printed all double excitations greater than 0.197966
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= 0.856803
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.189430 5.154651
2 0.868043 23.620643
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= 0.868043
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.189413 5.154196
2 0.867776 23.613380
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= 0.867776
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.189414 5.154206
2 0.867782 23.613558
Converged root to diff. -0.000007 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.239516373329224
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0808 %
Double Excitation Contribution : 7.9192 %
||T1||/||T2|| : 3.4099
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 | 18 | | 0.955321 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.241094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.191918
Printed all double excitations greater than 0.056282
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.6136 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.3510 %
Double Excitation Contribution : 94.6490 %
||T1||/||T2|| : 0.2378
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | -0.067910 |
| 5 7 | 1 1 | 18 | | 0.214425 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.225996 |
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | -0.930118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.046265
Printed all double excitations greater than 0.194575
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.189414
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.190359 5.179937
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.190359
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.190358 5.179908
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -198.916940578481586
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3174 %
Double Excitation Contribution : 7.6826 %
||T1||/||T2|| : 3.4665
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 | 18 | | 0.956568 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.236529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.192164
Printed all double excitations greater than 0.055435
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.323117
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1412601867 3.8438852141
2 0.7985723083 21.7302579006
3 1.1779363388 32.0532782887
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.966038500395769
@@ 3 2 -198.308726378806341
@@ 3 3 -197.929362348350139
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8439 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3110 %
Double Excitation Contribution (+/-): 0.1520 % / 1.5370 %
||T1||/||T2|| : 7.6293
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 | 18 | | 0.985812 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.097453 |
| 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.031287 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.198304
Printed all double excitations greater than 0.025992
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.7303 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.1461 %
Double Excitation Contribution (+/-): 1.5373 % / 87.3166 %
||T1||/||T2|| : 0.3542
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | -0.133146 |
| 5 7 | 1 1 | 18 | | 0.294208 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | 0.907272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.066772
Printed all double excitations greater than 0.188525
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.0533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.9631 %
Double Excitation Contribution (+/-): 0.6081 % / 95.4288 %
||T1||/||T2|| : 0.2031
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.072130 |
| 5 7 | 1 1 | 18 | | -0.104689 |
| 5 7 | 2 1 | 19 | | -0.120126 |
| 5 7 | 3 1 | 20 | | -0.078043 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | -0.927074 |
| 7 5 1 1 | 2 6 3 2 | 6 12 | (-) 1363 | 0.231300 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.039815
Printed all double excitations greater than 0.195997
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= 1.177936
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141438 3.848717
2 0.802986 21.850365
3 1.182613 32.180531
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= 1.182613
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141433 3.848598
2 0.802848 21.846618
3 1.182468 32.176580
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= 1.182468
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141433 3.848599
2 0.802853 21.846730
3 1.182472 32.176700
Converged root to diff. -0.000004 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -197.924826673141837
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3247 %
Double Excitation Contribution (+/-): 0.1518 % / 1.5235 %
||T1||/||T2|| : 7.6610
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 | 18 | | 0.985887 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.096863 |
| 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.031215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.198318
Printed all double excitations greater than 0.025887
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.8467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.1967 %
Double Excitation Contribution (+/-): 1.5433 % / 87.2600 %
||T1||/||T2|| : 0.3551
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | -0.133794 |
| 5 7 | 1 1 | 18 | | 0.294274 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | 0.906410 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.066923
Printed all double excitations greater than 0.188471
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.1767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.9939 %
Double Excitation Contribution (+/-): 0.6173 % / 95.3888 %
||T1||/||T2|| : 0.2040
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.073609 |
| 5 7 | 1 1 | 18 | | -0.105320 |
| 5 7 | 2 1 | 19 | | -0.119653 |
| 5 7 | 3 1 | 20 | | -0.078413 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | -0.925526 |
| 7 5 1 1 | 2 6 3 2 | 6 12 | (-) 1363 | 0.235104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.039970
Printed all double excitations greater than 0.195965
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= 0.802853
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141876 3.860636
2 0.812932 22.120998
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= 0.812932
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141867 3.860406
2 0.812688 22.114368
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= 0.812688
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141867 3.860408
2 0.812694 22.114524
Converged root to diff. -0.000006 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.294604873005369
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3556 %
Double Excitation Contribution (+/-): 0.1513 % / 1.4931 %
||T1||/||T2|| : 7.7338
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 | 18 | | 0.986056 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.095523 |
| 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.031047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.198349
Printed all double excitations greater than 0.025647
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.1145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.2919 %
Double Excitation Contribution (+/-): 1.5564 % / 87.1517 %
||T1||/||T2|| : 0.3568
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | -0.135302 |
| 5 7 | 1 1 | 18 | | 0.294031 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | 0.904607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.067207
Printed all double excitations greater than 0.188370
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.141867
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.142563 3.879335
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.142563
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.142563 3.879335
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -198.964735736772354
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3980 %
Double Excitation Contribution (+/-): 0.1507 % / 1.4513 %
||T1||/||T2|| : 7.8372
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 | 18 | | 0.986290 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.093657 |
| 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.030821 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.198392
Printed all double excitations greater than 0.025314
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1994
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.520360
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3681937041 10.0190603447
2 0.8228184799 22.3900297909
3 1.5152472750 41.2319757742
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.739104983050254
@@ 4 2 -198.284480207231667
@@ 4 3 -197.592051412067320
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0191 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0336 %
Double Excitation Contribution : 99.9664 %
||T1||/||T2|| : 0.0183
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.004388 |
| 3 2 | 1 1 | 4 | | -0.004388 |
| 6 7 | 1 1 | 12 | | 0.010868 |
| 6 7 | 2 1 | 13 | | 0.005222 |
| 7 6 | 1 1 | 10 | | 0.010868 |
| 7 6 | 2 1 | 11 | | 0.005222 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.915880 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | -0.382511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.003664
Printed all double excitations greater than 0.199966
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.3900 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 | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.016821 |
| 2 3 | 2 1 | 7 | | -0.006300 |
| 3 2 | 1 1 | 4 | | -0.016821 |
| 3 2 | 2 1 | 5 | | -0.006300 |
| 6 7 | 1 1 | 12 | | -0.007945 |
| 7 6 | 1 1 | 10 | | -0.007945 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.378079 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | -0.912623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.005602
Printed all double excitations greater than 0.199922
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.2320 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7197 %
Double Excitation Contribution : 3.2803 %
||T1||/||T2|| : 5.4300
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.604116 |
| 3 2 | 1 1 | 4 | | 0.604116 |
| 6 7 | 1 1 | 12 | | -0.344439 |
| 7 6 | 1 1 | 10 | | 0.344439 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 17 5 | 109 | 0.042629 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | 396 | -0.042629 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | -0.091681 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | 0.091681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.196692
Printed all double excitations greater than 0.036223
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.515247
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.368367 10.023787
2 0.823203 22.400487
3 1.515251 41.232086
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -197.592047369003836
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0336 %
Double Excitation Contribution : 99.9664 %
||T1||/||T2|| : 0.0183
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.004390 |
| 3 2 | 1 1 | 4 | | -0.004390 |
| 6 7 | 1 1 | 12 | | 0.010871 |
| 6 7 | 2 1 | 13 | | 0.005222 |
| 7 6 | 1 1 | 10 | | 0.010871 |
| 7 6 | 2 1 | 11 | | 0.005222 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.915788 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | -0.382729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.003665
Printed all double excitations greater than 0.199966
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.4005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0786 %
Double Excitation Contribution : 99.9214 %
||T1||/||T2|| : 0.0281
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.016844 |
| 2 3 | 2 1 | 7 | | -0.006300 |
| 3 2 | 1 1 | 4 | | -0.016844 |
| 3 2 | 2 1 | 5 | | -0.006300 |
| 6 7 | 1 1 | 12 | | -0.007951 |
| 7 6 | 1 1 | 10 | | -0.007951 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.378285 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | -0.912519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.005608
Printed all double excitations greater than 0.199921
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.2321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7197 %
Double Excitation Contribution : 3.2803 %
||T1||/||T2|| : 5.4300
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.604116 |
| 3 2 | 1 1 | 4 | | 0.604116 |
| 6 7 | 1 1 | 12 | | -0.344439 |
| 7 6 | 1 1 | 10 | | 0.344439 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 17 5 | 109 | 0.042629 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | 396 | -0.042629 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | -0.091681 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | 0.091681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.196692
Printed all double excitations greater than 0.036223
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= 0.823203
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.387866 10.554377
2 0.864736 23.530664
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= 0.864736
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.386878 10.527475
2 0.862710 23.475538
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= 0.862710
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.386926 10.528801
2 0.862810 23.478265
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= 0.862810
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.386924 10.528736
2 0.862805 23.478130
Converged root to diff. 0.000005 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.244493268368444
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5287 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0353 %
Double Excitation Contribution : 99.9647 %
||T1||/||T2|| : 0.0188
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.004617 |
| 3 2 | 1 1 | 4 | | -0.004617 |
| 6 7 | 1 1 | 12 | | 0.011161 |
| 6 7 | 2 1 | 13 | | 0.005184 |
| 7 6 | 1 1 | 10 | | 0.011161 |
| 7 6 | 2 1 | 11 | | 0.005184 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.906839 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | -0.403186 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.003756
Printed all double excitations greater than 0.199965
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.4781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0986 %
Double Excitation Contribution : 99.9014 %
||T1||/||T2|| : 0.0314
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.018793 |
| 2 3 | 2 1 | 7 | | -0.006366 |
| 3 2 | 1 1 | 4 | | -0.018793 |
| 3 2 | 2 1 | 5 | | -0.006366 |
| 6 7 | 1 1 | 12 | | -0.009579 |
| 7 6 | 1 1 | 10 | | -0.009579 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.396986 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | -0.902264 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.006279
Printed all double excitations greater than 0.199901
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.386924
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.397236 10.809346
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.397236
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.397034 10.803847
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.397034
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.397038 10.803955
Converged root to diff. -0.000004 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -198.710260616017422
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0362 %
Double Excitation Contribution : 99.9638 %
||T1||/||T2|| : 0.0190
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.004733 |
| 3 2 | 1 1 | 4 | | -0.004733 |
| 6 7 | 1 1 | 12 | | 0.011314 |
| 6 7 | 2 1 | 13 | | 0.005167 |
| 7 6 | 1 1 | 10 | | 0.011314 |
| 7 6 | 2 1 | 11 | | 0.005167 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.902677 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | -0.412296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.003804
Printed all double excitations greater than 0.199964
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3975
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.459598
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3465776170 9.4308566950
2 0.7500847397 20.4108440411
3 1.4540371104 39.5663624671
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.760721070095087
@@ 4 2 -198.357213947438140
@@ 4 3 -197.653261576688095
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1298 %
Double Excitation Contribution (+/-): 0.0512 % / 99.8190 %
||T1||/||T2|| : 0.0361
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 | 12 | | 0.021941 |
| 6 7 | 2 1 | 13 | | 0.010774 |
| 7 6 | 1 1 | 10 | | -0.021941 |
| 7 6 | 2 1 | 11 | | -0.010774 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | -0.944874 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | 0.300538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.007206
Printed all double excitations greater than 0.199870
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.4108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2691 %
Double Excitation Contribution (+/-): 0.0688 % / 99.6621 %
||T1||/||T2|| : 0.0519
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.032042 |
| 2 3 | 2 1 | 7 | | 0.012559 |
| 3 2 | 1 1 | 4 | | -0.032042 |
| 3 2 | 2 1 | 5 | | -0.012559 |
| 6 7 | 1 1 | 12 | | 0.012030 |
| 7 6 | 1 1 | 10 | | -0.012030 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | -0.295697 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | -0.941797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.010375
Printed all double excitations greater than 0.199731
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.5664 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0506 %
Double Excitation Contribution (+/-): 0.1153 % / 0.8341 %
||T1||/||T2|| : 10.2141
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.574539 |
| 3 2 | 1 1 | 4 | | 0.574539 |
| 6 7 | 1 1 | 12 | | 0.406227 |
| 7 6 | 1 1 | 10 | | 0.406227 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 17 5 | (-) 109 | -0.035750 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | (-) 396 | 0.035750 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | -0.035226 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | -0.035226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9976
Printed all single excitations greater than 0.199048
Printed all double excitations greater than 0.019488
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.454037
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.346792 9.436703
2 0.750476 20.421493
3 1.454041 39.566481
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -197.653257236726660
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4367 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1299 %
Double Excitation Contribution (+/-): 0.0512 % / 99.8190 %
||T1||/||T2|| : 0.0361
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 | 12 | | 0.021947 |
| 6 7 | 2 1 | 13 | | 0.010775 |
| 7 6 | 1 1 | 10 | | -0.021947 |
| 7 6 | 2 1 | 11 | | -0.010775 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | -0.944766 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | 0.300873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.007208
Printed all double excitations greater than 0.199870
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.4215 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2696 %
Double Excitation Contribution (+/-): 0.0688 % / 99.6616 %
||T1||/||T2|| : 0.0520
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.032072 |
| 2 3 | 2 1 | 7 | | 0.012559 |
| 3 2 | 1 1 | 4 | | -0.032072 |
| 3 2 | 2 1 | 5 | | -0.012559 |
| 6 7 | 1 1 | 12 | | 0.012051 |
| 7 6 | 1 1 | 10 | | -0.012051 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | -0.296017 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | -0.941676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.010384
Printed all double excitations greater than 0.199730
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.5665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0506 %
Double Excitation Contribution (+/-): 0.1153 % / 0.8341 %
||T1||/||T2|| : 10.2141
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.574539 |
| 3 2 | 1 1 | 4 | | 0.574539 |
| 6 7 | 1 1 | 12 | | 0.406227 |
| 7 6 | 1 1 | 10 | | 0.406227 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 17 5 | (-) 109 | -0.035750 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | (-) 396 | 0.035750 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | -0.035226 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | -0.035226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9976
Printed all single excitations greater than 0.199048
Printed all double excitations greater than 0.019488
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= 0.750476
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.368868 10.037405
2 0.790326 21.505857
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= 0.790326
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.367831 10.009199
2 0.788481 21.455661
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= 0.788481
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.367880 10.010517
2 0.788567 21.458003
Converged root to diff. -0.000086 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.318731563152511
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0105 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1375 %
Double Excitation Contribution (+/-): 0.0507 % / 99.8118 %
||T1||/||T2|| : 0.0371
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 | 12 | | 0.022667 |
| 6 7 | 2 1 | 13 | | 0.010695 |
| 7 6 | 1 1 | 10 | | -0.022667 |
| 7 6 | 2 1 | 11 | | -0.010695 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | -0.934631 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | 0.330362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.007417
Printed all double excitations greater than 0.199862
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.4580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3349 %
Double Excitation Contribution (+/-): 0.0690 % / 99.5961 %
||T1||/||T2|| : 0.0580
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.035535 |
| 2 3 | 2 1 | 7 | | 0.012682 |
| 3 2 | 1 1 | 4 | | -0.035535 |
| 3 2 | 2 1 | 5 | | -0.012682 |
| 6 7 | 1 1 | 12 | | 0.015213 |
| 7 6 | 1 1 | 10 | | -0.015213 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | -0.323675 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | -0.930141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.011575
Printed all double excitations greater than 0.199665
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.367880
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.377893 10.282997
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.377893
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.377676 10.277096
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.377676
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.377681 10.277225
Converged root to diff. -0.000005 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -198.729617618808049
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1411 %
Double Excitation Contribution (+/-): 0.0505 % / 99.8084 %
||T1||/||T2|| : 0.0376
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 | 12 | | 0.022986 |
| 6 7 | 2 1 | 13 | | 0.010667 |
| 7 6 | 1 1 | 10 | | -0.022986 |
| 7 6 | 2 1 | 11 | | -0.010667 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | -0.930381 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | 0.341901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.007512
Printed all double excitations greater than 0.199859
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2523
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.270654
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6001021310 16.3296096523
2 0.7731416889 21.0382555444
3 0.8305731331 22.6010446386
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.507196556087678
@@ 5 2 -198.334156998243344
@@ 5 3 -198.276725554029042
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1943 %
Double Excitation Contribution : 5.8057 %
||T1||/||T2|| : 4.0280
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.944621 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.147798 |
| 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | 0.054870 |
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.088763 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.088762 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.194107
Printed all double excitations greater than 0.048190
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.0383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0848 %
Double Excitation Contribution : 99.9152 %
||T1||/||T2|| : 0.0291
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 | 33 | | -0.015845 |
| 3 7 | 1 1 | 35 | | 0.015847 |
| 6 2 | 1 1 | 19 | | -0.011238 |
| 7 3 | 1 1 | 21 | | 0.011237 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | -0.697184 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.697185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.005824
Printed all double excitations greater than 0.199915
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.6010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.3366 %
Double Excitation Contribution : 95.6634 %
||T1||/||T2|| : 0.2129
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | -0.183203 |
| 5 1 | 1 3 | 13 | | -0.093308 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.670301 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.670301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.041649
Printed all double excitations greater than 0.195615
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= 0.830573
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.603614 16.425179
2 0.800040 21.770192
3 0.854187 23.243616
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= 0.854187
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.603451 16.420740
2 0.798775 21.735768
3 0.853078 23.213438
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= 0.853078
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.603459 16.420944
2 0.798835 21.737400
3 0.853131 23.214868
Converged root to diff. -0.000053 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -198.254167948258356
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3498 %
Double Excitation Contribution : 5.6502 %
||T1||/||T2|| : 4.0864
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.944782 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.148456 |
| 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | 0.055764 |
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.083336 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.083336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.194268
Printed all double excitations greater than 0.047540
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.7374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0982 %
Double Excitation Contribution : 99.9018 %
||T1||/||T2|| : 0.0314
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 | 33 | | -0.017373 |
| 3 7 | 1 1 | 35 | | 0.017373 |
| 6 2 | 1 1 | 19 | | -0.011909 |
| 7 3 | 1 1 | 21 | | 0.011909 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | -0.696243 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.696243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.006268
Printed all double excitations greater than 0.199902
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.2149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.4374 %
Double Excitation Contribution : 95.5626 %
||T1||/||T2|| : 0.2155
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | -0.191106 |
| 5 1 | 1 3 | 13 | | -0.081034 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.669160 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.669160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.042130
Printed all double excitations greater than 0.195512
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= 0.798835
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.603831 16.431071
2 0.801713 21.815723
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= 0.801713
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.603812 16.430558
2 0.801563 21.811630
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= 0.801563
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.603813 16.430585
2 0.801571 21.811845
Converged root to diff. -0.000008 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.305728098944229
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4306 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3654 %
Double Excitation Contribution : 5.6346 %
||T1||/||T2|| : 4.0924
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.944792 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.148507 |
| 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | 0.055852 |
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.082785 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.082785 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.194284
Printed all double excitations greater than 0.047475
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.8118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0996 %
Double Excitation Contribution : 99.9004 %
||T1||/||T2|| : 0.0316
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 | 33 | | -0.017522 |
| 3 7 | 1 1 | 35 | | 0.017522 |
| 6 2 | 1 1 | 19 | | -0.011979 |
| 7 3 | 1 1 | 21 | | 0.011979 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | -0.696138 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.696138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.006312
Printed all double excitations greater than 0.199900
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.603813
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.605072 16.464847
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.605072
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.605065 16.464647
Converged root to diff. 0.000007 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -198.502234030952962
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4646 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4161 %
Double Excitation Contribution : 5.5839 %
||T1||/||T2|| : 4.1120
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.944816 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.148650 |
| 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | 0.056161 |
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.080993 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.080993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.194336
Printed all double excitations greater than 0.047260
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5010
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= 1.163118
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2891683786 7.8686718507
2 0.4439464478 12.0803973602
3 1.1573342600 31.4926672089
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.818130308532830
@@ 5 2 -198.663352239289651
@@ 5 3 -197.949964427079180
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5066 %
Double Excitation Contribution (+/-): 0.0957 % / 0.3977 %
||T1||/||T2|| : 14.2010
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.990538 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 6 2 1 2 | 6 7 | (-) 222 | -0.014237 |
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.014836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.199506
Printed all double excitations greater than 0.014049
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6239 %
Double Excitation Contribution (+/-): 0.0501 % / 99.3259 %
||T1||/||T2|| : 0.0792
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 | 33 | | 0.020259 |
| 3 7 | 1 1 | 35 | | 0.020259 |
| 5 1 | 1 2 | 7 | | 0.019937 |
| 5 1 | 1 3 | 13 | | 0.065357 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | 0.700127 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | 0.700127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.015798
Printed all double excitations greater than 0.199375
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.4927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6260 %
Double Excitation Contribution (+/-): 0.1183 % / 3.2557 %
||T1||/||T2|| : 5.3515
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | -0.954730 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | -0.151257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.196597
Printed all double excitations greater than 0.036737
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= 1.157334
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.289176 7.868882
2 0.444069 12.083734
3 1.157341 31.492862
Converged root to diff. -0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -197.949957263339883
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8689 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5066 %
Double Excitation Contribution (+/-): 0.0957 % / 0.3977 %
||T1||/||T2|| : 14.2017
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.990538 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 6 2 1 2 | 6 7 | (-) 222 | -0.014237 |
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.014836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.199506
Printed all double excitations greater than 0.014048
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6234 %
Double Excitation Contribution (+/-): 0.0501 % / 99.3265 %
||T1||/||T2|| : 0.0792
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 | 33 | | 0.020260 |
| 3 7 | 1 1 | 35 | | 0.020260 |
| 5 1 | 1 2 | 7 | | 0.019946 |
| 5 1 | 1 3 | 13 | | 0.065309 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | 0.700129 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | 0.700129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.015791
Printed all double excitations greater than 0.199376
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.4929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6267 %
Double Excitation Contribution (+/-): 0.1183 % / 3.2550 %
||T1||/||T2|| : 5.3521
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | -0.954734 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | -0.151238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.196598
Printed all double excitations greater than 0.036733
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= 0.444069
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.290078 7.893427
2 0.457336 12.444753
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= 0.457336
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.290065 7.893080
2 0.457119 12.438829
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= 0.457119
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.290066 7.893086
2 0.457122 12.438926
Converged root to diff. -0.000004 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.650176561288504
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5133 %
Double Excitation Contribution (+/-): 0.0954 % / 0.3913 %
||T1||/||T2|| : 14.2992
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.990566 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 6 2 1 2 | 6 7 | (-) 222 | -0.014158 |
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.014652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.199513
Printed all double excitations greater than 0.013953
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5749 %
Double Excitation Contribution (+/-): 0.0495 % / 99.3756 %
||T1||/||T2|| : 0.0760
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 | 33 | | 0.020935 |
| 3 7 | 1 1 | 35 | | 0.020935 |
| 5 1 | 1 2 | 7 | | 0.020836 |
| 5 1 | 1 3 | 13 | | 0.060678 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | 0.700325 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | 0.700325 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.015164
Printed all double excitations greater than 0.199424
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.290066
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.290242 7.897875
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.290242
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.290241 7.897871
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -198.817057254432683
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5139 %
Double Excitation Contribution (+/-): 0.0953 % / 0.3908 %
||T1||/||T2|| : 14.3078
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.990569 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 6 2 1 2 | 6 7 | (-) 222 | -0.014146 |
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.014613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.199513
Printed all double excitations greater than 0.013944
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
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= 1.408298
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3061426977 8.3305665699
2 0.7406126504 20.1530953796
3 1.2886009469 35.0646154597
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.801155989414440
@@ 6 2 -198.366686036748092
@@ 6 3 -197.818697740193585
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3306 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.5795 %
Double Excitation Contribution : 19.4205 %
||T1||/||T2|| : 2.0370
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.893901 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.410983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.179532
Printed all double excitations greater than 0.088138
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.3833 %
Double Excitation Contribution : 84.6167 %
||T1||/||T2|| : 0.4264
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.381212 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | -0.893021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.078443
Printed all double excitations greater than 0.183975
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.0646 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7422 %
Double Excitation Contribution : 98.2578 %
||T1||/||T2|| : 0.1332
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 | 19 | | -0.109089 |
| 5 2 | 1 1 | 7 | | 0.053526 |
| 5 2 | 2 1 | 8 | | 0.036126 |
| 5 2 | 3 1 | 9 | | 0.029485 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | 0.650119 |
| 6 1 1 1 | 2 1 3 3 | 6 11 | 1064 | -0.727701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.026398
Printed all double excitations greater than 0.198250
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= 1.288601
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.306586 8.342623
2 0.744180 20.250158
3 1.291367 35.139891
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= 1.291367
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.306576 8.342360
2 0.744098 20.247947
3 1.291305 35.138190
Converged root to diff. 0.000063 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -197.815993930070647
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3424 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.8403 %
Double Excitation Contribution : 19.1597 %
||T1||/||T2|| : 2.0541
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.895358 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.407869 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.179823
Printed all double excitations greater than 0.087543
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.2479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.2941 %
Double Excitation Contribution : 84.7059 %
||T1||/||T2|| : 0.4249
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.379926 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | -0.893249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.078215
Printed all double excitations greater than 0.184072
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.1382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7644 %
Double Excitation Contribution : 98.2356 %
||T1||/||T2|| : 0.1340
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 | 19 | | -0.109979 |
| 5 2 | 1 1 | 7 | | 0.053774 |
| 5 2 | 2 1 | 8 | | 0.036054 |
| 5 2 | 3 1 | 9 | | 0.029548 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | 0.650773 |
| 6 1 1 1 | 2 1 3 3 | 6 11 | 1064 | -0.726888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.026566
Printed all double excitations greater than 0.198228
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= 0.744098
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.308380 8.391458
2 0.757848 20.622095
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= 0.757848
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.308338 8.390303
2 0.757546 20.613883
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= 0.757546
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.308339 8.390327
2 0.757553 20.614067
Converged root to diff. -0.000007 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.349745626194874
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.8013 %
Double Excitation Contribution : 18.1987 %
||T1||/||T2|| : 2.1201
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.900700 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.396194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.180888
Printed all double excitations greater than 0.085320
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.6141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.9290 %
Double Excitation Contribution : 85.0710 %
||T1||/||T2|| : 0.4189
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.374652 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | -0.894324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.077276
Printed all double excitations greater than 0.184468
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.308339
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.309593 8.424458
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.309593
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.309590 8.424373
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -198.797708650911630
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.4053 %
Double Excitation Contribution : 17.5947 %
||T1||/||T2|| : 2.1641
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.904040 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.388686 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.181555
Printed all double excitations greater than 0.083892
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
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= 1.430711
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2858522391 7.7784351059
2 0.6535436568 17.7838275443
3 1.3058422248 35.5337744967
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.821446447987910
@@ 6 2 -198.453755030263494
@@ 6 3 -197.801456462301303
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2222 %
Double Excitation Contribution (+/-): 0.1181 % / 3.6597 %
||T1||/||T2|| : 5.0468
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.975664 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.175693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.196186
Printed all double excitations greater than 0.038873
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.3913 %
Double Excitation Contribution (+/-): 1.1230 % / 69.4857 %
||T1||/||T2|| : 0.6452
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 | 19 | | -0.137840 |
| 5 2 | 1 1 | 7 | | 0.517113 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | -0.812571 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.108428
Printed all double excitations greater than 0.168058
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.5338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.0089 %
Double Excitation Contribution (+/-): 0.7661 % / 93.2250 %
||T1||/||T2|| : 0.2528
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 | 18 | | 0.056974 |
| 1 6 | 2 1 | 19 | | -0.189306 |
| 5 2 | 1 1 | 7 | | 0.054161 |
| 5 2 | 2 1 | 8 | | 0.107939 |
| 5 2 | 3 1 | 9 | | 0.061159 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 3 | 11 5 | (-) 155 | 0.543981 |
| 6 1 1 1 | 2 1 3 3 | 6 11 | (-) 1064 | 0.776978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.049026
Printed all double excitations greater than 0.193898
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= 1.305842
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.286139 7.786232
2 0.657719 17.897452
3 1.308916 35.617410
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= 1.308916
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.286136 7.786156
2 0.657622 17.894817
3 1.308847 35.615547
Converged root to diff. 0.000068 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -197.798451370703987
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2917 %
Double Excitation Contribution (+/-): 0.1182 % / 3.5901 %
||T1||/||T2|| : 5.0957
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.976026 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.173750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.196257
Printed all double excitations greater than 0.038514
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8948 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.2756 %
Double Excitation Contribution (+/-): 1.1289 % / 69.5954 %
||T1||/||T2|| : 0.6434
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 | 19 | | -0.138606 |
| 5 2 | 1 1 | 7 | | 0.515636 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | -0.812949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.108214
Printed all double excitations greater than 0.168196
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.6155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.1137 %
Double Excitation Contribution (+/-): 0.7719 % / 93.1143 %
||T1||/||T2|| : 0.2552
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 | 18 | | 0.057246 |
| 1 6 | 2 1 | 19 | | -0.191987 |
| 5 2 | 1 1 | 7 | | 0.054271 |
| 5 2 | 2 1 | 8 | | 0.107812 |
| 5 2 | 3 1 | 9 | | 0.061072 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 3 | 11 5 | (-) 155 | 0.547091 |
| 6 1 1 1 | 2 1 3 3 | 6 11 | (-) 1064 | 0.773870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.049452
Printed all double excitations greater than 0.193790
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= 0.657622
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.287477 7.822658
2 0.675398 18.378519
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= 0.675398
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.287445 7.821790
2 0.674986 18.367300
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= 0.674986
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.287446 7.821799
2 0.674995 18.367556
Converged root to diff. -0.000009 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.432303420144507
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5635 %
Double Excitation Contribution (+/-): 0.1189 % / 3.3176 %
||T1||/||T2|| : 5.3009
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.977437 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.165927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.196533
Printed all double excitations greater than 0.037076
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3676 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.7117 %
Double Excitation Contribution (+/-): 1.1523 % / 70.1359 %
||T1||/||T2|| : 0.6346
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 | 19 | | -0.141836 |
| 5 2 | 1 1 | 7 | | 0.508618 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | -0.815076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.107167
Printed all double excitations greater than 0.168865
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.287446
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.288138 7.840639
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.288138
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.288139 7.840648
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -198.819160158809893
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6816 %
Double Excitation Contribution (+/-): 0.1193 % / 3.1991 %
||T1||/||T2|| : 5.3977
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.978050 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.162414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.196654
Printed all double excitations greater than 0.036433
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
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= 1.408298
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3061426977 8.3305665699
2 0.7406126504 20.1530953796
3 1.2886009469 35.0646154597
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.801155989414440
@@ 7 2 -198.366686036748092
@@ 7 3 -197.818697740193613
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3306 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.5795 %
Double Excitation Contribution : 19.4205 %
||T1||/||T2|| : 2.0370
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.893901 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.410983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.179532
Printed all double excitations greater than 0.088138
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.3833 %
Double Excitation Contribution : 84.6167 %
||T1||/||T2|| : 0.4264
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.381212 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | -0.893021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.078443
Printed all double excitations greater than 0.183975
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.0646 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7422 %
Double Excitation Contribution : 98.2578 %
||T1||/||T2|| : 0.1332
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 | 20 | | -0.109089 |
| 5 3 | 1 1 | 8 | | 0.053526 |
| 5 3 | 2 1 | 9 | | 0.036126 |
| 5 3 | 3 1 | 10 | | 0.029485 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | 0.650119 |
| 4 1 6 1 | 1 2 1 3 | 18 12 | 1398 | -0.727701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.026398
Printed all double excitations greater than 0.198250
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= 1.288601
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.306586 8.342623
2 0.744180 20.250158
3 1.291367 35.139891
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= 1.291367
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.306576 8.342360
2 0.744098 20.247947
3 1.291305 35.138190
Converged root to diff. 0.000063 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -197.815993930070647
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3424 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.8403 %
Double Excitation Contribution : 19.1597 %
||T1||/||T2|| : 2.0541
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.895358 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.407869 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.179823
Printed all double excitations greater than 0.087543
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.2479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.2941 %
Double Excitation Contribution : 84.7059 %
||T1||/||T2|| : 0.4249
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.379926 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | -0.893249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.078215
Printed all double excitations greater than 0.184072
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.1382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7644 %
Double Excitation Contribution : 98.2356 %
||T1||/||T2|| : 0.1340
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 | 20 | | -0.109979 |
| 5 3 | 1 1 | 8 | | 0.053774 |
| 5 3 | 2 1 | 9 | | 0.036054 |
| 5 3 | 3 1 | 10 | | 0.029548 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | 0.650773 |
| 4 1 6 1 | 1 2 1 3 | 18 12 | 1398 | -0.726888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.026566
Printed all double excitations greater than 0.198228
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= 0.744098
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.308380 8.391458
2 0.757848 20.622095
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= 0.757848
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.308338 8.390303
2 0.757546 20.613883
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= 0.757546
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.308339 8.390327
2 0.757553 20.614067
Converged root to diff. -0.000007 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.349745626194874
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.8013 %
Double Excitation Contribution : 18.1987 %
||T1||/||T2|| : 2.1201
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.900700 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.396194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.180888
Printed all double excitations greater than 0.085320
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.6141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.9290 %
Double Excitation Contribution : 85.0710 %
||T1||/||T2|| : 0.4189
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.374652 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | -0.894324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.077276
Printed all double excitations greater than 0.184468
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.308339
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.309593 8.424458
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.309593
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.309590 8.424373
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -198.797708650911630
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.4053 %
Double Excitation Contribution : 17.5947 %
||T1||/||T2|| : 2.1641
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.904040 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.388686 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.181555
Printed all double excitations greater than 0.083892
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
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= 1.430711
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2858522391 7.7784351059
2 0.6535436568 17.7838275443
3 1.3058422248 35.5337744967
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.821446447987910
@@ 7 2 -198.453755030263494
@@ 7 3 -197.801456462301303
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2222 %
Double Excitation Contribution (+/-): 0.1181 % / 3.6597 %
||T1||/||T2|| : 5.0468
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.975664 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.175693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.196186
Printed all double excitations greater than 0.038873
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.3913 %
Double Excitation Contribution (+/-): 1.1230 % / 69.4857 %
||T1||/||T2|| : 0.6452
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 | 20 | | -0.137840 |
| 5 3 | 1 1 | 8 | | 0.517113 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | -0.812571 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.108428
Printed all double excitations greater than 0.168058
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.5338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.0089 %
Double Excitation Contribution (+/-): 0.7661 % / 93.2250 %
||T1||/||T2|| : 0.2528
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 | 19 | | 0.056974 |
| 1 7 | 2 1 | 20 | | -0.189306 |
| 5 3 | 1 1 | 8 | | 0.054161 |
| 5 3 | 2 1 | 9 | | 0.107939 |
| 5 3 | 3 1 | 10 | | 0.061159 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 1 2 3 | 12 5 | (-) 156 | 0.543981 |
| 4 1 6 1 | 1 2 1 3 | 18 12 | (-) 1398 | 0.776978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.049026
Printed all double excitations greater than 0.193898
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= 1.305842
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.286139 7.786232
2 0.657719 17.897452
3 1.308916 35.617410
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= 1.308916
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.286136 7.786156
2 0.657622 17.894817
3 1.308847 35.615547
Converged root to diff. 0.000068 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -197.798451370703987
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2917 %
Double Excitation Contribution (+/-): 0.1182 % / 3.5901 %
||T1||/||T2|| : 5.0957
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.976026 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.173750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.196257
Printed all double excitations greater than 0.038514
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8948 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.2756 %
Double Excitation Contribution (+/-): 1.1289 % / 69.5954 %
||T1||/||T2|| : 0.6434
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 | 20 | | -0.138606 |
| 5 3 | 1 1 | 8 | | 0.515636 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | -0.812949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.108214
Printed all double excitations greater than 0.168196
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.6155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.1137 %
Double Excitation Contribution (+/-): 0.7719 % / 93.1143 %
||T1||/||T2|| : 0.2552
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 | 19 | | 0.057246 |
| 1 7 | 2 1 | 20 | | -0.191987 |
| 5 3 | 1 1 | 8 | | 0.054271 |
| 5 3 | 2 1 | 9 | | 0.107812 |
| 5 3 | 3 1 | 10 | | 0.061072 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 1 2 3 | 12 5 | (-) 156 | 0.547091 |
| 4 1 6 1 | 1 2 1 3 | 18 12 | (-) 1398 | 0.773870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.049452
Printed all double excitations greater than 0.193790
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= 0.657622
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.287477 7.822658
2 0.675398 18.378519
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= 0.675398
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.287445 7.821790
2 0.674986 18.367300
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= 0.674986
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.287446 7.821799
2 0.674995 18.367556
Converged root to diff. -0.000009 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.432303420144507
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5635 %
Double Excitation Contribution (+/-): 0.1189 % / 3.3176 %
||T1||/||T2|| : 5.3009
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.977437 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.165927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.196533
Printed all double excitations greater than 0.037076
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3676 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.7117 %
Double Excitation Contribution (+/-): 1.1523 % / 70.1359 %
||T1||/||T2|| : 0.6346
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 | 20 | | -0.141836 |
| 5 3 | 1 1 | 8 | | 0.508618 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | -0.815076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.107167
Printed all double excitations greater than 0.168865
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.287446
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.288138 7.840639
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.288138
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.288139 7.840648
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -198.819160158809893
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6816 %
Double Excitation Contribution (+/-): 0.1193 % / 3.1991 %
||T1||/||T2|| : 5.3977
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.978050 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.162414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.196654
Printed all double excitations greater than 0.036433
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1994
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.393866
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4322058782 11.7609202093
2 0.7640910700 20.7919756760
3 1.3913949971 37.8617838543
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.675092808911103
@@ 8 2 -198.343207617147158
@@ 8 3 -197.715903689989204
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7609 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0371 %
Double Excitation Contribution : 99.9629 %
||T1||/||T2|| : 0.0193
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 | 12 | | 0.009936 |
| 2 7 | 2 1 | 13 | | 0.003995 |
| 3 6 | 1 1 | 10 | | -0.009936 |
| 3 6 | 2 1 | 11 | | -0.003995 |
| 6 3 | 1 1 | 6 | | -0.007490 |
| 7 2 | 1 1 | 4 | | 0.007490 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.702438 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.702438 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.003852
Printed all double excitations greater than 0.199963
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.7920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0806 %
Double Excitation Contribution : 99.9194 %
||T1||/||T2|| : 0.0284
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 | 12 | | -0.015340 |
| 3 6 | 1 1 | 10 | | -0.015340 |
| 6 3 | 1 1 | 6 | | -0.011010 |
| 7 2 | 1 1 | 4 | | -0.011010 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.697505 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.697505 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.005677
Printed all double excitations greater than 0.199919
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.8618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7475 %
Double Excitation Contribution : 4.2525 %
||T1||/||T2|| : 4.7451
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 | 12 | | -0.683533 |
| 3 6 | 1 1 | 10 | | 0.683533 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.096304 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | -0.096304 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | -0.053389 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | 0.053389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.195701
Printed all double excitations greater than 0.041243
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= 1.391395
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.432265 11.762522
2 0.764280 20.797128
3 1.391392 37.861703
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -197.715906650429361
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0371 %
Double Excitation Contribution : 99.9629 %
||T1||/||T2|| : 0.0193
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 | 12 | | 0.009937 |
| 2 7 | 2 1 | 13 | | 0.003995 |
| 3 6 | 1 1 | 10 | | -0.009937 |
| 3 6 | 2 1 | 11 | | -0.003995 |
| 6 3 | 1 1 | 6 | | -0.007490 |
| 7 2 | 1 1 | 4 | | 0.007490 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.702438 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.702438 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.003853
Printed all double excitations greater than 0.199963
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.7971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0806 %
Double Excitation Contribution : 99.9194 %
||T1||/||T2|| : 0.0284
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 | 12 | | -0.015344 |
| 3 6 | 1 1 | 10 | | -0.015344 |
| 6 3 | 1 1 | 6 | | -0.011013 |
| 7 2 | 1 1 | 4 | | -0.011013 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.697500 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.697500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.005679
Printed all double excitations greater than 0.199919
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.8617 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7475 %
Double Excitation Contribution : 4.2525 %
||T1||/||T2|| : 4.7451
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 | 12 | | -0.683533 |
| 3 6 | 1 1 | 10 | | 0.683533 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.096304 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | -0.096304 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | -0.053389 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | 0.053389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.195701
Printed all double excitations greater than 0.041243
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= 0.764280
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.445429 12.120736
2 0.803501 21.864370
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= 0.803501
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.444696 12.100793
2 0.801469 21.809087
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= 0.801469
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.444734 12.101834
2 0.801576 21.811990
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= 0.801576
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.444732 12.101779
2 0.801570 21.811838
Converged root to diff. 0.000006 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.305728377394246
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.1018 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0387 %
Double Excitation Contribution : 99.9613 %
||T1||/||T2|| : 0.0197
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 | 12 | | 0.010255 |
| 2 7 | 2 1 | 13 | | 0.004001 |
| 3 6 | 1 1 | 10 | | -0.010255 |
| 3 6 | 2 1 | 11 | | -0.004001 |
| 6 3 | 1 1 | 6 | | -0.007601 |
| 7 2 | 1 1 | 4 | | 0.007601 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.702456 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.702456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.003937
Printed all double excitations greater than 0.199961
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.8118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0997 %
Double Excitation Contribution : 99.9003 %
||T1||/||T2|| : 0.0316
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 | 12 | | -0.017530 |
| 3 6 | 1 1 | 10 | | -0.017530 |
| 6 3 | 1 1 | 6 | | -0.011977 |
| 7 2 | 1 1 | 4 | | -0.011977 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.696142 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.696142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.006314
Printed all double excitations greater than 0.199900
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.444732
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.451028 12.273109
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.451028
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.450924 12.270266
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.450924
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.450926 12.270313
Converged root to diff. -0.000002 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -198.656372967682671
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0395 %
Double Excitation Contribution : 99.9605 %
||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 | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.010384 |
| 2 7 | 2 1 | 13 | | 0.004006 |
| 3 6 | 1 1 | 10 | | -0.010384 |
| 3 6 | 2 1 | 11 | | -0.004006 |
| 6 3 | 1 1 | 6 | | -0.007657 |
| 7 2 | 1 1 | 4 | | 0.007657 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.702463 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.702463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.003973
Printed all double excitations greater than 0.199961
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3975
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= 1.350901
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4369035519 11.8887504122
2 0.6716610548 18.2768270217
3 1.3480834580 36.6832169222
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.670395135249720
@@ 8 2 -198.435637632280759
@@ 8 3 -197.759215229123726
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8888 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1495 %
Double Excitation Contribution (+/-): 0.0504 % / 99.8001 %
||T1||/||T2|| : 0.0387
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 | 12 | | 0.019963 |
| 2 7 | 2 1 | 13 | | 0.008160 |
| 3 6 | 1 1 | 10 | | 0.019963 |
| 3 6 | 2 1 | 11 | | 0.008160 |
| 6 3 | 1 1 | 6 | | -0.014923 |
| 7 2 | 1 1 | 4 | | -0.014923 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.701872 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.701872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.007733
Printed all double excitations greater than 0.199850
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2601 %
Double Excitation Contribution (+/-): 0.0709 % / 99.6690 %
||T1||/||T2|| : 0.0511
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 | 12 | | 0.026875 |
| 3 6 | 1 1 | 10 | | -0.026875 |
| 6 3 | 1 1 | 6 | | 0.020119 |
| 7 2 | 1 1 | 4 | | -0.020119 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.696906 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.696906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.010200
Printed all double excitations greater than 0.199740
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.6832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6738 %
Double Excitation Contribution (+/-): 0.3799 % / 0.9463 %
||T1||/||T2|| : 8.6258
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 | 12 | | 0.683991 |
| 3 6 | 1 1 | 10 | | 0.683991 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.044780 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.044780 |
| 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.033281 |
| 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.033281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.198669
Printed all double excitations greater than 0.023032
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= 1.348083
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.436969 11.890521
2 0.671881 18.282800
3 1.348079 36.683090
Converged root to diff. 0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -197.759219903876613
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1495 %
Double Excitation Contribution (+/-): 0.0504 % / 99.8001 %
||T1||/||T2|| : 0.0387
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 | 12 | | 0.019967 |
| 2 7 | 2 1 | 13 | | 0.008160 |
| 3 6 | 1 1 | 10 | | 0.019967 |
| 3 6 | 2 1 | 11 | | 0.008160 |
| 6 3 | 1 1 | 6 | | -0.014922 |
| 7 2 | 1 1 | 4 | | -0.014922 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.701871 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.701871 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.007734
Printed all double excitations greater than 0.199850
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2603 %
Double Excitation Contribution (+/-): 0.0708 % / 99.6689 %
||T1||/||T2|| : 0.0511
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 | 12 | | 0.026882 |
| 3 6 | 1 1 | 10 | | -0.026882 |
| 6 3 | 1 1 | 6 | | 0.020127 |
| 7 2 | 1 1 | 4 | | -0.020127 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.696899 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.696899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.010203
Printed all double excitations greater than 0.199740
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.6831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6738 %
Double Excitation Contribution (+/-): 0.3799 % / 0.9463 %
||T1||/||T2|| : 8.6258
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 | 12 | | 0.683991 |
| 3 6 | 1 1 | 10 | | 0.683991 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.044780 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.044780 |
| 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.033281 |
| 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.033281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.198669
Printed all double excitations greater than 0.023032
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= 0.671881
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.450665 12.263220
2 0.714338 19.438136
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= 0.714338
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.449903 12.242496
2 0.712158 19.378813
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= 0.712158
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.449943 12.243565
2 0.712271 19.381889
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= 0.712271
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.449941 12.243510
2 0.712265 19.381730
Converged root to diff. 0.000006 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.395033192785434
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1562 %
Double Excitation Contribution (+/-): 0.0498 % / 99.7939 %
||T1||/||T2|| : 0.0396
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.020605 |
| 2 7 | 2 1 | 13 | | 0.008179 |
| 3 6 | 1 1 | 10 | | 0.020605 |
| 3 6 | 2 1 | 11 | | 0.008179 |
| 6 3 | 1 1 | 6 | | -0.015155 |
| 7 2 | 1 1 | 4 | | -0.015155 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.701875 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.701875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.007905
Printed all double excitations greater than 0.199844
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3252 %
Double Excitation Contribution (+/-): 0.0709 % / 99.6039 %
||T1||/||T2|| : 0.0571
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 | 12 | | 0.030999 |
| 3 6 | 1 1 | 10 | | -0.030999 |
| 6 3 | 1 1 | 6 | | 0.022045 |
| 7 2 | 1 1 | 4 | | -0.022045 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.695283 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.695283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.011405
Printed all double excitations greater than 0.199675
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.449941
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.454461 12.366510
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.454461
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.454387 12.364488
Converged root to diff. 0.000074 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -198.652912110640017
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1583 %
Double Excitation Contribution (+/-): 0.0497 % / 99.7920 %
||T1||/||T2|| : 0.0398
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.020783 |
| 2 7 | 2 1 | 13 | | 0.008189 |
| 3 6 | 1 1 | 10 | | 0.020783 |
| 3 6 | 2 1 | 11 | | 0.008189 |
| 6 3 | 1 1 | 6 | | -0.015240 |
| 7 2 | 1 1 | 4 | | -0.015240 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.701875 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.701875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.007956
Printed all double excitations greater than 0.199842
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -198.6892105802
Total MP2 energy: -199.0912424658
Total CC2 energy: -199.0961199863
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 1.0281377 | 27.97705 | 225650.150 | 92.29 |
| ^1Ag | 2 | 1.5354909 | 41.78283 | 337001.298 | 95.63 |
| ^1Ag | 3 | 1.5498035 | 42.17230 | 340142.553 | 71.81 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.9292105 | 25.28510 | 203938.134 | 98.96 |
| ^3Ag | 2 | 1.3862061 | 37.72059 | 304237.079 | 99.73 |
| ^3Ag | 3 | 1.4683751 | 39.95652 | 322271.078 | 99.54 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.1972031 | 5.36617 | 43281.080 | 96.20 |
| ^1B3u | 2 | 1.3936403 | 37.92288 | 305868.682 | 94.32 |
| ^1B3u | 3 | 1.6266793 | 44.26419 | 357014.828 | 97.06 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.1454747 | 3.95857 | 31928.002 | 98.97 |
| ^3B3u | 2 | 1.3638052 | 37.11103 | 299320.636 | 98.21 |
| ^3B3u | 3 | 1.6035667 | 43.63527 | 351942.207 | 99.05 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.1972031 | 5.36617 | 43281.080 | 96.20 |
| ^1B2u | 2 | 1.3936403 | 37.92288 | 305868.682 | 94.32 |
| ^1B2u | 3 | 1.6266793 | 44.26419 | 357014.828 | 97.06 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.1454747 | 3.95857 | 31928.002 | 98.97 |
| ^3B2u | 2 | 1.3638052 | 37.11103 | 299320.636 | 98.21 |
| ^3B2u | 3 | 1.6035667 | 43.63527 | 351942.207 | 99.05 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.5242293 | 41.47639 | 334529.657 | 97.33 |
| ^1B1g | 2 | 1.5354916 | 41.78285 | 337001.440 | 94.49 |
| ^1B1g | 3 | 1.5523665 | 42.24204 | 340705.068 | 26.72 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.4683752 | 39.95652 | 322271.114 | 99.54 |
| ^3B1g | 2 | 1.5231360 | 41.44664 | 334289.704 | 98.32 |
| ^3B1g | 3 | 1.5529069 | 42.25675 | 340823.671 | 61.24 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.6218218 | 16.92063 | 136474.116 | 97.17 |
| ^1B1u | 2 | 1.2780037 | 34.77625 | 280489.382 | 89.56 |
| ^1B1u | 3 | 1.3910987 | 37.85372 | 305310.868 | 95.89 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.2975825 | 8.09763 | 65311.808 | 99.60 |
| ^3B1u | 2 | 1.1786332 | 32.07224 | 258680.092 | 98.95 |
| ^3B1u | 3 | 1.2909077 | 35.12738 | 283321.478 | 99.03 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.3409336 | 9.27727 | 74826.271 | 94.83 |
| ^1B2g | 2 | 1.5242528 | 41.47703 | 334534.815 | 91.77 |
| ^1B2g | 3 | 1.5666703 | 42.63127 | 343844.382 | 88.64 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.3020830 | 8.22010 | 66299.550 | 98.77 |
| ^3B2g | 2 | 1.4735537 | 40.09744 | 323407.653 | 98.81 |
| ^3B2g | 3 | 1.5609959 | 42.47686 | 342598.991 | 95.39 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.3409336 | 9.27727 | 74826.271 | 94.83 |
| ^1B3g | 2 | 1.5242528 | 41.47703 | 334534.815 | 91.77 |
| ^1B3g | 3 | 1.5666703 | 42.63127 | 343844.382 | 88.64 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.3020830 | 8.22010 | 66299.550 | 98.77 |
| ^3B3g | 2 | 1.4735537 | 40.09744 | 323407.653 | 98.81 |
| ^3B3g | 3 | 1.5609959 | 42.47686 | 342598.991 | 95.39 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 1.3838534 | 37.65657 | 303720.707 | 96.15 |
| ^1Au | 2 | 1.3910990 | 37.85373 | 305310.940 | 95.89 |
| ^1Au | 3 | 1.7074776 | 46.46283 | 374748.010 | 55.19 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 1.3452262 | 36.60547 | 295243.025 | 98.69 |
| ^3Au | 2 | 1.3840815 | 37.66277 | 303770.766 | 98.34 |
| ^3Au | 3 | 1.6884297 | 45.94451 | 370567.476 | 93.25 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.0679822443
2 ^1Ag -197.5606290760
3 ^1Ag -197.5463164647
1 ^3Ag -198.1669094687
2 ^3Ag -197.7099138469
3 ^3Ag -197.6277448978
1 ^1B3u -198.8989168741
2 ^1B3u -197.7024797139
3 ^1B3u -197.4694407264
1 ^3B3u -198.9506453057
2 ^3B3u -197.7323148091
3 ^3B3u -197.4925532857
1 ^1B2u -198.8989168741
2 ^1B2u -197.7024797139
3 ^1B2u -197.4694407264
1 ^3B2u -198.9506453057
2 ^3B2u -197.7323148091
3 ^3B2u -197.4925532857
1 ^1B1g -197.5718907024
2 ^1B1g -197.5606284321
3 ^1B1g -197.5437534605
1 ^3B1g -197.6277447370
2 ^3B1g -197.5729840100
3 ^3B1g -197.5432130668
1 ^1B1u -198.4742981534
2 ^1B1u -197.8181163162
3 ^1B1u -197.7050213032
1 ^3B1u -198.7985374906
2 ^3B1u -197.9174867547
3 ^3B1u -197.8052123353
1 ^1B2g -198.7551864058
2 ^1B2g -197.5718671995
3 ^1B2g -197.5294496949
1 ^3B2g -198.7940370055
2 ^3B2g -197.6225662814
3 ^3B2g -197.5351241124
1 ^1B3g -198.7551864058
2 ^1B3g -197.5718671995
3 ^1B3g -197.5294496949
1 ^3B3g -198.7940370055
2 ^3B3g -197.6225662814
3 ^3B3g -197.5351241124
1 ^1Au -197.7122666102
2 ^1Au -197.7050209741
3 ^1Au -197.3886424025
1 ^3Au -197.7508937687
2 ^3Au -197.7120385247
3 ^3Au -197.4076903181
Total SCF energy: -198.6892105802
Total RSTAR energy: -199.0961199863
Total CCSD energy: -199.0986805911
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.5048053 | 13.73645 | 110791.949 | 0.09 |
| ^1Ag | 2 | 0.5124037 | 13.94321 | 112459.601 | 0.49 |
| ^1Ag | 3 | 0.9207356 | 25.05449 | 202078.109 | 61.82 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.9200275 | 25.03522 | 201922.698 | 98.56 |
| ^3Ag | 2 | 1.3761184 | 37.44609 | 302023.067 | 99.46 |
| ^3Ag | 3 | 1.4595984 | 39.71769 | 320344.818 | 99.34 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.1923863 | 5.23510 | 42223.910 | 93.80 |
| ^1B3u | 2 | 0.9812403 | 26.70091 | 215357.359 | 4.94 |
| ^1B3u | 3 | 1.3891808 | 37.80153 | 304889.951 | 70.43 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.1426193 | 3.88087 | 31301.311 | 98.66 |
| ^3B3u | 2 | 0.9273844 | 25.23541 | 203537.340 | 11.28 |
| ^3B3u | 3 | 1.3231170 | 36.00384 | 290390.610 | 14.73 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.1923863 | 5.23510 | 42223.910 | 93.80 |
| ^1B2u | 2 | 0.9812403 | 26.70091 | 215357.359 | 4.94 |
| ^1B2u | 3 | 1.3891808 | 37.80153 | 304889.951 | 70.43 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.1426193 | 3.88087 | 31301.311 | 98.66 |
| ^3B2u | 2 | 0.9273844 | 25.23541 | 203537.340 | 11.28 |
| ^3B2u | 3 | 1.3231170 | 36.00384 | 290390.610 | 14.73 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.5048048 | 13.73644 | 110791.847 | 0.05 |
| ^1B1g | 2 | 1.0545703 | 28.69632 | 231451.423 | 0.26 |
| ^1B1g | 3 | 1.5203598 | 41.37110 | 333680.413 | 97.68 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.4908670 | 13.35717 | 107732.861 | 0.18 |
| ^3B1g | 2 | 0.9757313 | 26.55100 | 214148.267 | 0.86 |
| ^3B1g | 3 | 1.4595984 | 39.71769 | 320344.818 | 99.34 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.6194966 | 16.85736 | 135963.786 | 95.20 |
| ^1B1u | 2 | 1.0244182 | 27.87584 | 224833.796 | 9.99 |
| ^1B1u | 3 | 1.2706544 | 34.57627 | 278876.409 | 71.62 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.2888491 | 7.85998 | 63395.047 | 99.54 |
| ^3B1u | 2 | 0.5554483 | 15.11452 | 121906.812 | 0.44 |
| ^3B1u | 3 | 1.1631181 | 31.65005 | 255274.906 | 97.90 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.3192878 | 8.68826 | 70075.572 | 87.64 |
| ^1B2g | 2 | 0.8634988 | 23.49700 | 189516.089 | 11.53 |
| ^1B2g | 3 | 1.4082985 | 38.32175 | 309085.782 | 3.28 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2927768 | 7.96686 | 64257.075 | 97.75 |
| ^3B2g | 2 | 0.7869946 | 21.41521 | 172725.337 | 23.25 |
| ^3B2g | 3 | 1.4307111 | 38.93163 | 314004.793 | 21.06 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.3192878 | 8.68826 | 70075.572 | 87.64 |
| ^1B3g | 2 | 0.8634988 | 23.49700 | 189516.089 | 11.53 |
| ^1B3g | 3 | 1.4082985 | 38.32175 | 309085.782 | 3.28 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2927768 | 7.96686 | 64257.075 | 97.75 |
| ^3B3g | 2 | 0.7869946 | 21.41521 | 172725.337 | 23.25 |
| ^3B3g | 3 | 1.4307111 | 38.93163 | 314004.793 | 21.06 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.5499852 | 14.96586 | 120707.806 | 0.05 |
| ^1Au | 2 | 1.0021379 | 27.26956 | 219943.853 | 0.29 |
| ^1Au | 3 | 1.3938655 | 37.92901 | 305918.117 | 96.67 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.5531138 | 15.05099 | 121394.452 | 0.20 |
| ^3Au | 2 | 0.9132407 | 24.85054 | 200433.174 | 0.90 |
| ^3Au | 3 | 1.3509013 | 36.75990 | 296488.570 | 98.97 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.5938753220
2 ^1Ag -198.5862769406
3 ^1Ag -198.1779449699
1 ^3Ag -198.1786530767
2 ^3Ag -197.7225622289
3 ^3Ag -197.6390821899
1 ^1B3u -198.9062943009
2 ^1B3u -198.1174402544
3 ^1B3u -197.7094997459
1 ^3B3u -198.9560613222
2 ^3B3u -198.1712962249
3 ^3B3u -197.7755636047
1 ^1B2u -198.9062943009
2 ^1B2u -198.1174402544
3 ^1B2u -197.7094997459
1 ^3B2u -198.9560613222
2 ^3B2u -198.1712962249
3 ^3B2u -197.7755636047
1 ^1B1g -198.5938757886
2 ^1B1g -198.0441103032
3 ^1B1g -197.5783207486
1 ^3B1g -198.6078135551
2 ^3B1g -198.1229492857
3 ^3B1g -197.6390821899
1 ^1B1u -198.4791839927
2 ^1B1u -198.0742624302
3 ^1B1u -197.8280261650
1 ^3B1u -198.8098315030
2 ^3B1u -198.5432322826
3 ^3B1u -197.9355625260
1 ^1B2g -198.7793927907
2 ^1B2g -198.2351817439
3 ^1B2g -197.6903821320
1 ^3B2g -198.8059038138
2 ^3B2g -198.3116860406
3 ^3B2g -197.6679694722
1 ^1B3g -198.7793927907
2 ^1B3g -198.2351817439
3 ^1B3g -197.6903821320
1 ^3B3g -198.8059038138
2 ^3B3g -198.3116860406
3 ^3B3g -197.6679694722
1 ^1Au -198.5486953529
2 ^1Au -198.0965426502
3 ^1Au -197.7048150756
1 ^3Au -198.5455667641
2 ^3Au -198.1854398439
3 ^3Au -197.7477792544
Total SCF energy: -198.6892105802
Total RSTAR energy: -199.0986805911
Total CC3 energy: -199.1072986871
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.3970385 | 10.80397 | 87139.881 | 0.07 |
| ^1Ag | 2 | 0.4091011 | 11.13221 | 89787.313 | 0.36 |
| ^1Ag | 3 | 0.8381085 | 22.80609 | 183943.562 | 35.60 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.9194025 | 25.01821 | 201785.515 | 98.34 |
| ^3Ag | 2 | 1.3718515 | 37.32998 | 301086.597 | 99.25 |
| ^3Ag | 3 | 1.4540415 | 39.56648 | 319125.208 | 99.05 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.1903581 | 5.17991 | 41778.775 | 92.32 |
| ^1B3u | 2 | 0.8677823 | 23.61356 | 190456.202 | 5.35 |
| ^1B3u | 3 | 1.2797852 | 34.82473 | 280880.378 | 2.02 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.1425630 | 3.87934 | 31288.951 | 98.40 |
| ^3B3u | 2 | 0.8126938 | 22.11452 | 178365.674 | 11.29 |
| ^3B3u | 3 | 1.1824720 | 32.17670 | 259522.607 | 3.99 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.1903581 | 5.17991 | 41778.775 | 92.32 |
| ^1B2u | 2 | 0.8677823 | 23.61356 | 190456.202 | 5.35 |
| ^1B2u | 3 | 1.2797852 | 34.82473 | 280880.378 | 2.02 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.1425630 | 3.87934 | 31288.951 | 98.40 |
| ^3B2u | 2 | 0.8126938 | 22.11452 | 178365.674 | 11.29 |
| ^3B2u | 3 | 1.1824720 | 32.17670 | 259522.607 | 3.99 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.3970381 | 10.80396 | 87139.783 | 0.04 |
| ^1B1g | 2 | 0.8628054 | 23.47813 | 189363.899 | 0.10 |
| ^1B1g | 3 | 1.5152513 | 41.23209 | 332559.221 | 96.72 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.3776811 | 10.27722 | 82891.412 | 0.14 |
| ^3B1g | 2 | 0.7885671 | 21.45800 | 173070.477 | 0.33 |
| ^3B1g | 3 | 1.4540415 | 39.56648 | 319125.208 | 99.05 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.6050647 | 16.46465 | 132796.341 | 94.42 |
| ^1B1u | 2 | 0.8015706 | 21.81185 | 175924.408 | 0.10 |
| ^1B1u | 3 | 0.8531307 | 23.21487 | 187240.553 | 4.44 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.2902414 | 7.89787 | 63700.631 | 99.51 |
| ^3B1u | 2 | 0.4571221 | 12.43893 | 100326.709 | 0.57 |
| ^3B1u | 3 | 1.1573414 | 31.49286 | 254007.080 | 96.63 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.3095900 | 8.42437 | 67947.158 | 82.41 |
| ^1B2g | 2 | 0.7575531 | 20.61407 | 166263.677 | 14.93 |
| ^1B2g | 3 | 1.2913048 | 35.13819 | 283408.633 | 1.76 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2881385 | 7.84065 | 63239.097 | 96.68 |
| ^3B2g | 2 | 0.6749953 | 18.36756 | 148144.336 | 28.71 |
| ^3B2g | 3 | 1.3088473 | 35.61555 | 287258.780 | 6.11 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.3095900 | 8.42437 | 67947.158 | 82.41 |
| ^1B3g | 2 | 0.7575531 | 20.61407 | 166263.677 | 14.93 |
| ^1B3g | 3 | 1.2913048 | 35.13819 | 283408.633 | 1.76 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2881385 | 7.84065 | 63239.097 | 96.68 |
| ^3B3g | 2 | 0.6749953 | 18.36756 | 148144.336 | 28.71 |
| ^3B3g | 3 | 1.3088473 | 35.61555 | 287258.780 | 6.11 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.4509257 | 12.27031 | 98966.755 | 0.04 |
| ^1Au | 2 | 0.8015703 | 21.81184 | 175924.347 | 0.10 |
| ^1Au | 3 | 1.3913920 | 37.86170 | 305375.252 | 95.75 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.4543866 | 12.36449 | 99726.325 | 0.16 |
| ^3Au | 2 | 0.7122655 | 19.38173 | 156324.205 | 0.33 |
| ^3Au | 3 | 1.3480788 | 36.68309 | 295869.091 | 98.67 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.7102601717
2 ^1Ag -198.6981975824
3 ^1Ag -198.2691901425
1 ^3Ag -198.1878962233
2 ^3Ag -197.7354471976
3 ^3Ag -197.6532572367
1 ^1B3u -198.9169405785
2 ^1B3u -198.2395163733
3 ^1B3u -197.8275135079
1 ^3B3u -198.9647357368
2 ^3B3u -198.2946048730
3 ^3B3u -197.9248266731
1 ^1B2u -198.9169405785
2 ^1B2u -198.2395163733
3 ^1B2u -197.8275135079
1 ^3B2u -198.9647357368
2 ^3B2u -198.2946048730
3 ^3B2u -197.9248266731
1 ^1B1g -198.7102606160
2 ^1B1g -198.2444932684
3 ^1B1g -197.5920473690
1 ^3B1g -198.7296176188
2 ^3B1g -198.3187315632
3 ^3B1g -197.6532572367
1 ^1B1u -198.5022340310
2 ^1B1u -198.3057280989
3 ^1B1u -198.2541679483
1 ^3B1u -198.8170572544
2 ^3B1u -198.6501765613
3 ^3B1u -197.9499572633
1 ^1B2g -198.7977086509
2 ^1B2g -198.3497456262
3 ^1B2g -197.8159939301
1 ^3B2g -198.8191601588
2 ^3B2g -198.4323034201
3 ^3B2g -197.7984513707
1 ^1B3g -198.7977086509
2 ^1B3g -198.3497456262
3 ^1B3g -197.8159939301
1 ^3B3g -198.8191601588
2 ^3B3g -198.4323034201
3 ^3B3g -197.7984513707
1 ^1Au -198.6563729677
2 ^1Au -198.3057283774
3 ^1Au -197.7159066504
1 ^3Au -198.6529121106
2 ^3Au -198.3950331928
3 ^3Au -197.7592199039
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 2236.957 398.728
Date and time (Linux) : Wed Oct 9 09:56:03 2019
Host name : nazare070.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 37 minutes 17 seconds
Total wall time used in DALTON: 6 minutes 39 seconds
Date and time (Linux) : Wed Oct 9 09:56:03 2019
Host name : nazare070.cluster
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