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BSE-PES/Data/diatomics/F2/DZ/f2_f2-23.out
Pierre-Francois Loos 6ff9ad3d11 revision
2020-03-20 00:05:50 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 09:46:54 2019
Host name : nazare020.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 2.300
*******************************************************************
*********** 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 1.15000000 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 1.1500000000
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.1500000000
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: 1.217108 0.000000
Max interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr)
between atoms 2 and 1, "F _2" and "F _1".
Min YX interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F _2 F _1 1.217108
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 14.071650 0.000000 1.000000 0.000000
IC 14.071650 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 35914.69 MHz ( 1.197985 cm-1)
@ Nuclear repulsion energy : 35.217391304348 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
-26.389348 -1.901557 -0.775682
Huckel EHT eigenvalues for symmetry : 2
-0.830088
Huckel EHT eigenvalues for symmetry : 3
-0.830088
Huckel EHT eigenvalues for symmetry : 5
-26.390474 -1.405894 -0.507444
Huckel EHT eigenvalues for symmetry : 6
-0.629912
Huckel EHT eigenvalues for symmetry : 7
-0.629912
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 09:46:54 2019
Host name : nazare020.cluster
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 18
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 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 -198.492719416 2.44D+00 -1.98D+02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.001400
@ MULPOP F _1 -0.00; F _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -198.661911194 4.53D-01 -1.69D-01 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.994903
@ MULPOP F _1 -0.00; F _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -198.670482192 1.17D-01 -8.57D-03 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.998611
@ MULPOP F _1 -0.00; F _2 -0.00;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -198.671215752 3.27D-02 -7.34D-04 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.997344
@ MULPOP F _1 0.00; F _2 0.00;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -198.671273618 4.49D-03 -5.79D-05 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.997585
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 6 -198.671274768 4.49D-04 -1.15D-06 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.997561
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -198.671274782 3.90D-05 -1.40D-08 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.997562
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 8 -198.671274782 3.06D-06 -1.04D-10 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.997561
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 9 -198.671274782 3.68D-07 -6.25D-13 3 1 1 0 2 1 1 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -198.671274782227 3.68D-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 -26.40832448 -1.90388484 -0.82461637 1.48215810 1.63879180
3.63088863 3.80539537 7.46917123
2 B3u -0.86256531 1.34130042 3.41942846
3 B2u -0.86256531 1.34130042 3.41942846
4 B1g 3.80539537
5 B1u -26.40789776 -1.43687396 0.29928791 1.30708075 2.25689783
3.97772667 5.42579724 8.20958653
6 B2g -0.61468378 1.49250199 4.50462361
7 B3g -0.61468378 1.49250199 4.50462361
8 Au 3.97772667
E(LUMO) : 0.29928791 au (symmetry 5)
- E(HOMO) : -0.61468378 au (symmetry 6)
------------------------------------------
gap : 0.91397169 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.024 0.005
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -198.671274782227
@ Nuclear repulsion: 35.217391304348
@ Electronic energy: -233.888666086575
@ Final gradient norm: 0.000000368117
Date and time (Linux) : Wed Oct 9 09:46:54 2019
Host name : nazare020.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (Ag )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7075 -0.0025 -0.0011 -0.2728 -0.2659 0.1064 -0.0000
2 F :s 0.0028 0.6448 0.2076 -1.2239 -1.1057 0.5918 -0.0000
3 F :s -0.0007 -0.0601 0.1074 1.6383 1.2435 -0.4161 0.0000
4 F :pz -0.0015 -0.1706 0.6663 -0.6224 0.7011 -0.3836 0.0000
5 F :pz 0.0011 0.0377 -0.0396 0.8107 -0.8763 0.3507 -0.0000
6 F :dxx -0.0004 -0.0027 0.0035 -0.0742 -0.0346 0.1607 0.3513
7 F :dyy -0.0004 -0.0027 0.0035 -0.0742 -0.0346 0.1607 -0.3513
8 F :dzz -0.0007 0.0156 -0.0253 -0.0618 -0.1667 -0.3846 0.0000
Orbital 8
1 F :s 0.3676
2 F :s 2.7773
3 F :s -0.8565
4 F :pz 0.0349
5 F :pz -0.0563
6 F :dxx -0.5961
7 F :dyy -0.5961
8 F :dzz -0.4924
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3
1 F :px 0.6749 -0.9595 0.0157
2 F :px -0.0228 1.0692 0.0552
3 F :dxz -0.0201 0.0048 0.6767
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3
1 F :py 0.6749 -0.9595 0.0157
2 F :py -0.0228 1.0692 0.0552
3 F :dyz -0.0201 0.0048 0.6767
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1
1 F :dxy 0.7025
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7075 0.0018 0.0028 0.0225 0.5557 0.0000 -0.2222
2 F :s 0.0026 0.7253 -0.3056 0.2298 2.1527 0.0000 -0.6419
3 F :s -0.0019 0.0469 -0.4257 0.4428 -3.9943 -0.0000 1.8662
4 F :pz -0.0012 0.1316 0.7162 0.9058 -0.1397 -0.0000 -0.1177
5 F :pz 0.0016 -0.0347 0.4379 -1.6634 1.3712 0.0000 -0.8753
6 F :dxx -0.0004 0.0008 -0.0015 0.0046 0.0886 0.3559 -0.3063
7 F :dyy -0.0004 0.0008 -0.0015 0.0046 0.0886 -0.3559 -0.3063
8 F :dzz -0.0005 -0.0049 0.0109 0.0339 0.1264 0.0000 0.4597
Orbital 8
1 F :s 0.3080
2 F :s 2.6286
3 F :s 0.0315
4 F :pz 0.0777
5 F :pz -0.4631
6 F :dxx -0.6052
7 F :dyy -0.6052
8 F :dzz -0.6334
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3
1 F :px 0.7560 -0.9101 0.0761
2 F :px 0.0253 1.3921 -0.2309
3 F :dxz 0.0007 0.0251 0.7547
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3
1 F :py 0.7560 -0.9101 0.0761
2 F :py 0.0253 1.3921 -0.2309
3 F :dyz 0.0007 0.0251 0.7547
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1
1 F :dxy 0.7118
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 09:46:54 2019
Host name : nazare020.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 : -199.0557965769722557
Iter. 1: Coupled cluster CC2 energy : -199.0557965402430227
Iter. 2: Coupled cluster CC2 energy : -199.0583088671945120
Iter. 3: Coupled cluster CC2 energy : -199.0585424553273981
Iter. 4: Coupled cluster CC2 energy : -199.0585372737854186
Iter. 5: Coupled cluster CC2 energy : -199.0585366639222684
Iter. 6: Coupled cluster CC2 energy : -199.0585374572104911
Iter. 7: Coupled cluster CC2 energy : -199.0585374452252267
Iter. 8: Coupled cluster CC2 energy : -199.0585374350555412
Iter. 9: Coupled cluster CC2 energy : -199.0585374353717327
CC2 energy converged to within 0.10D-07 is -199.058537435372
Final 2-norm of the CC vector function: 1.04441071D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.6712747822
Total MP2 energy: -199.0557965770
Total CC2 energy: -199.0585374354
+--------------------------------------------+
! 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. 26
Start vector guessed from diagonal
... selected element no.818
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1340619684 30.8593959411
2 1.5489235215 42.1483530549
3 1.6028655101 43.6161892323
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.924475466931426
@@ 1 2 -197.509613913889211
@@ 1 3 -197.455671925270366
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.8594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7996 %
Double Excitation Contribution : 5.2004 %
||T1||/||T2|| : 4.2696
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 | | 0.965459 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 13 7 | 1358 | 0.078484 |
| 5 5 1 1 | 1 1 3 3 | 13 13 | 1364 | 0.124273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.194730
Printed all double excitations greater than 0.045609
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 42.1484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9155 %
Double Excitation Contribution : 2.0845 %
||T1||/||T2|| : 6.8538
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 | | -0.217645 |
| 3 3 | 1 1 | 18 | | 0.217645 |
| 6 6 | 1 1 | 32 | | -0.664968 |
| 7 7 | 1 1 | 34 | | 0.664968 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.037830 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.037830 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1457 | -0.047595 |
| 7 5 3 1 | 1 1 1 3 | 21 13 | 1496 | 0.047595 |
| 2 5 6 1 | 1 1 1 3 | 33 13 | 1814 | 0.032391 |
| 3 5 7 1 | 1 1 1 3 | 35 13 | 1881 | -0.032391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.197905
Printed all double excitations greater than 0.028875
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 43.6162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3091 %
Double Excitation Contribution : 6.6909 %
||T1||/||T2|| : 3.7344
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 | | 0.430835 |
| 3 3 | 1 1 | 18 | | 0.430835 |
| 6 6 | 1 1 | 32 | | -0.528594 |
| 7 7 | 1 1 | 34 | | -0.528594 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1457 | -0.082703 |
| 7 5 3 1 | 1 1 1 3 | 21 13 | 1496 | -0.082703 |
| 2 5 6 1 | 1 1 1 3 | 33 13 | 1814 | 0.101620 |
| 3 5 7 1 | 1 1 1 3 | 35 13 | 1881 | 0.101620 |
| 3 2 7 6 | 1 1 1 1 | 35 33 | 1901 | -0.080884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.193193
Printed all double excitations greater than 0.051734
--------------------------
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. 34
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0341956680 28.1418956696
2 1.4003028362 38.1041784874
3 1.4805245054 40.2871211474
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.024341767393793
@@ 1 2 -197.658234599125421
@@ 1 3 -197.578012930019639
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.1419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0786 %
Double Excitation Contribution (+/-): 0.2138 % / 0.7075 %
||T1||/||T2|| : 10.3698
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 | | 0.982135 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.034985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.199076
Printed all double excitations greater than 0.019198
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 38.1042 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7894 %
Double Excitation Contribution (+/-): 0.0774 % / 0.1332 %
||T1||/||T2|| : 21.7698
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 | | 0.420482 |
| 3 3 | 1 1 | 18 | | 0.420482 |
| 6 6 | 1 1 | 32 | | 0.545996 |
| 7 7 | 1 1 | 34 | | 0.545996 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1457 | 0.009578 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1457 | -0.010622 |
| 7 5 3 1 | 1 1 1 3 | 21 13 | (+) 1496 | 0.009578 |
| 7 5 3 1 | 1 1 1 3 | 21 13 | (-) 1496 | -0.010622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.199789
Printed all double excitations greater than 0.009177
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.2871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6814 %
Double Excitation Contribution (+/-): 0.0935 % / 0.2251 %
||T1||/||T2|| : 17.6884
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 | | -0.380689 |
| 3 3 | 1 1 | 18 | | 0.380689 |
| 6 6 | 1 1 | 32 | | -0.594438 |
| 7 7 | 1 1 | 34 | | 0.594438 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 34 32 | (-) 593 | 0.011305 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1457 | -0.013586 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1457 | 0.014284 |
| 7 5 3 1 | 1 1 1 3 | 21 13 | (+) 1496 | 0.013586 |
| 7 5 3 1 | 1 1 1 3 | 21 13 | (-) 1496 | -0.014284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9987
Printed all single excitations greater than 0.199681
Printed all double excitations greater than 0.011289
*******************************************************************************
--------------------------
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. 18
Start vector guessed from diagonal
... selected element no. 5
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3179600365 8.6521327175
2 1.3376832925 36.4002140228
3 1.6800935247 45.7176704101
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.740577398840998
@@ 2 2 -197.720854142894865
@@ 2 3 -197.378443910641749
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2454 %
Double Excitation Contribution : 2.7546 %
||T1||/||T2|| : 5.9416
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 | | 0.979331 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | -0.039843 |
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.094581 |
| 1 5 6 1 | 2 5 1 2 | 19 11 | 1353 | -0.041451 |
| 1 5 6 1 | 4 5 1 2 | 21 11 | 1355 | -0.040287 |
| 4 5 7 1 | 1 4 1 2 | 23 10 | 1334 | 0.036729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.197226
Printed all double excitations greater than 0.033194
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.4002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7942 %
Double Excitation Contribution : 4.2058 %
||T1||/||T2|| : 4.7725
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 | | 0.967541 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | 0.047696 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | 0.042664 |
| 5 5 2 1 | 6 6 1 2 | 12 12 | 1369 | 0.078958 |
| 5 5 2 1 | 3 1 1 3 | 9 13 | 1389 | -0.041934 |
| 6 1 1 5 | 2 1 2 2 | 4 28 | 1729 | 0.080448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.195749
Printed all double excitations greater than 0.041016
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 45.7177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6679 %
Double Excitation Contribution : 2.3321 %
||T1||/||T2|| : 6.4714
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 | | 0.986390 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 2 2 2 | 16 8 | 1281 | 0.031159 |
| 1 5 6 1 | 2 1 1 2 | 19 7 | 1261 | -0.075279 |
| 6 1 1 5 | 1 3 1 1 | 1 25 | 1657 | 0.063391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.197654
Printed all double excitations greater than 0.030543
*******************************************************************************
--------------------------
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. 18
Start vector guessed from diagonal
... selected element no. 5
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2574941546 7.0067723723
2 1.3093201619 35.6284139782
3 1.6548437382 45.0305887663
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.801043280782892
@@ 2 2 -197.749217273514120
@@ 2 3 -197.403693697219438
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1802 %
Double Excitation Contribution (+/-): 0.2129 % / 0.6069 %
||T1||/||T2|| : 10.9992
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 | | 0.987810 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 1 1 2 | 1 26 | (+) 576 | 0.019695 |
| 8 4 5 2 | 1 1 2 1 | 9 7 | (+) 892 | 0.018545 |
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.041269 |
| 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.025693 |
| 1 5 6 1 | 4 5 1 2 | 21 11 | (-) 1355 | 0.019751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.199179
Printed all double excitations greater than 0.018108
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.6284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6440 %
Double Excitation Contribution (+/-): 0.4380 % / 0.9180 %
||T1||/||T2|| : 8.5291
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 | | 0.970019 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 6 6 1 2 | 12 12 | (+) 1369 | 0.039574 |
| 5 5 2 1 | 6 6 1 2 | 12 12 | (-) 1369 | -0.037137 |
| 6 1 1 5 | 2 1 2 2 | 4 28 | (-) 1729 | -0.036652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.198639
Printed all double excitations greater than 0.023290
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 45.0306 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2096 %
Double Excitation Contribution (+/-): 0.2315 % / 0.5589 %
||T1||/||T2|| : 11.2038
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.199595 |
| 2 1 | 1 3 | 5 | | 0.965937 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 3 2 | 5 8 | (+) 166 | -0.022121 |
| 1 1 2 1 | 5 3 1 2 | 11 8 | (+) 172 | -0.019103 |
| 1 5 6 1 | 2 1 1 2 | 19 7 | (-) 1261 | 0.030697 |
| 6 1 1 5 | 1 3 1 1 | 1 25 | (-) 1657 | -0.027182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.199208
Printed all double excitations greater than 0.017780
*******************************************************************************
--------------------------
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. 19
Start vector guessed from diagonal
... selected element no. 5
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3179600365 8.6521327175
2 1.3376832925 36.4002140228
3 1.6800935247 45.7176704101
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.740577398840969
@@ 3 2 -197.720854142894865
@@ 3 3 -197.378443910641749
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2454 %
Double Excitation Contribution : 2.7546 %
||T1||/||T2|| : 5.9416
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 | | 0.979331 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | -0.039843 |
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.094581 |
| 5 5 3 1 | 6 6 1 2 | 13 12 | 1370 | 0.036729 |
| 5 5 3 1 | 2 1 1 3 | 9 13 | 1389 | -0.040287 |
| 5 5 3 1 | 4 1 1 3 | 11 13 | 1391 | -0.041451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.197226
Printed all double excitations greater than 0.033194
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.4002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7942 %
Double Excitation Contribution : 4.2058 %
||T1||/||T2|| : 4.7725
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 | | 0.967541 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | 0.042664 |
| 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | 0.047696 |
| 7 5 1 1 | 2 2 1 3 | 2 14 | 1405 | 0.078958 |
| 7 5 1 1 | 1 3 1 3 | 1 15 | 1427 | -0.041934 |
| 3 1 5 5 | 2 2 2 2 | 17 29 | 1765 | 0.080448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.195749
Printed all double excitations greater than 0.041016
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 45.7177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6679 %
Double Excitation Contribution : 2.3321 %
||T1||/||T2|| : 6.4714
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 | | 0.986390 |
+-----------------------------------------------------------------------------+
| 4 5 6 1 | 1 2 1 2 | 18 8 | 1283 | 0.031159 |
| 1 5 7 1 | 1 1 1 2 | 19 7 | 1261 | -0.075279 |
| 7 1 1 5 | 1 3 1 1 | 1 25 | 1657 | 0.063391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.197654
Printed all double excitations greater than 0.030543
*******************************************************************************
--------------------------
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. 19
Start vector guessed from diagonal
... selected element no. 5
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2574941546 7.0067723723
2 1.3093201619 35.6284139782
3 1.6548437382 45.0305887663
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.801043280782892
@@ 3 2 -197.749217273514120
@@ 3 3 -197.403693697219438
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1802 %
Double Excitation Contribution (+/-): 0.2129 % / 0.6069 %
||T1||/||T2|| : 10.9992
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 | | 0.987810 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 1 2 2 2 | 15 27 | (+) 613 | 0.019695 |
| 4 1 1 2 | 1 5 2 1 | 2 11 | (+) 937 | 0.018545 |
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.041269 |
| 5 5 3 1 | 2 1 1 3 | 9 13 | (-) 1389 | 0.019751 |
| 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.025693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.199179
Printed all double excitations greater than 0.018108
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.6284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6440 %
Double Excitation Contribution (+/-): 0.4380 % / 0.9180 %
||T1||/||T2|| : 8.5291
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 | | 0.970019 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 2 2 1 3 | 2 14 | (+) 1405 | 0.039574 |
| 7 5 1 1 | 2 2 1 3 | 2 14 | (-) 1405 | -0.037137 |
| 3 1 5 5 | 2 2 2 2 | 17 29 | (-) 1765 | -0.036652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.198639
Printed all double excitations greater than 0.023290
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 45.0306 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2096 %
Double Excitation Contribution (+/-): 0.2315 % / 0.5589 %
||T1||/||T2|| : 11.2038
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.199595 |
| 3 1 | 1 3 | 5 | | 0.965937 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 3 2 | 5 8 | (+) 166 | -0.022121 |
| 7 1 5 1 | 1 3 1 2 | 13 8 | (+) 174 | -0.019103 |
| 1 5 7 1 | 1 1 1 2 | 19 7 | (-) 1261 | 0.030697 |
| 7 1 1 5 | 1 3 1 1 | 1 25 | (-) 1657 | -0.027182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.199208
Printed all double excitations greater than 0.017780
*******************************************************************************
--------------------------
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. 10
Start vector guessed from diagonal
... selected element no. 12
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.5363007598 41.8048702361
2 1.5489236925 42.1483577079
3 1.6250886384 44.2209113144
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.522236675605313
@@ 4 2 -197.509613742893521
@@ 4 3 -197.433448796985061
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 41.8049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5312 %
Double Excitation Contribution : 1.4688 %
||T1||/||T2|| : 8.1904
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 | | 0.282835 |
| 3 2 | 1 1 | 4 | | -0.282835 |
| 6 7 | 1 1 | 12 | | 0.642372 |
| 7 6 | 1 1 | 10 | | -0.642372 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | -0.040660 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | 0.040660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.198526
Printed all double excitations greater than 0.024239
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 42.1484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4932 %
Double Excitation Contribution : 2.5068 %
||T1||/||T2|| : 6.2362
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 | | 0.217172 |
| 3 2 | 1 1 | 4 | | 0.217172 |
| 6 7 | 1 1 | 12 | | 0.663533 |
| 7 6 | 1 1 | 10 | | 0.663533 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.075497 |
| 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | 0.047492 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | 0.047492 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | -0.032323 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | -0.032323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.197477
Printed all double excitations greater than 0.031666
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 44.2209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0801 %
Double Excitation Contribution : 5.9199 %
||T1||/||T2|| : 3.9865
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 | | -0.660101 |
| 3 2 | 1 1 | 4 | | -0.660101 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | 0.066082 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | 0.066082 |
| 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | 0.049108 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | -0.100224 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | -0.100224 |
| 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | 0.049108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.193990
Printed all double excitations greater than 0.048661
*******************************************************************************
--------------------------
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. 10
Start vector guessed from diagonal
... selected element no. 12
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.4805247840 40.2871287285
2 1.5360461045 41.7979407143
3 1.6147700628 43.9401285895
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.578012651421147
@@ 4 2 -197.522491330852063
@@ 4 3 -197.443767372573689
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 40.2871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6814 %
Double Excitation Contribution (+/-): 0.0935 % / 0.2251 %
||T1||/||T2|| : 17.6886
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 | | 0.380688 |
| 3 2 | 1 1 | 4 | | 0.380688 |
| 6 7 | 1 1 | 12 | | 0.594438 |
| 7 6 | 1 1 | 10 | | 0.594438 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 1 4 1 2 | 4 10 | (+) 1634 | 0.013585 |
| 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | -0.014283 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | (+) 1706 | 0.013585 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | -0.014283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9987
Printed all single excitations greater than 0.199681
Printed all double excitations greater than 0.011289
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 41.7979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3047 %
Double Excitation Contribution (+/-): 0.1892 % / 0.5061 %
||T1||/||T2|| : 11.9509
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 | | -0.282696 |
| 3 2 | 1 1 | 4 | | 0.282696 |
| 6 7 | 1 1 | 12 | | -0.645433 |
| 7 6 | 1 1 | 10 | | 0.645433 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.035077 |
| 7 5 2 1 | 1 4 1 2 | 4 10 | (+) 1634 | 0.019445 |
| 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | -0.020475 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | (+) 1706 | -0.019445 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | 0.020475 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9979
Printed all single excitations greater than 0.199303
Printed all double excitations greater than 0.016677
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 43.9401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1193 %
Double Excitation Contribution (+/-): 1.1598 % / 1.7209 %
||T1||/||T2|| : 5.8064
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 | | -0.593872 |
| 3 2 | 1 1 | 4 | | -0.593872 |
| 6 7 | 1 1 | 12 | | 0.364459 |
| 7 6 | 1 1 | 10 | | 0.364459 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | 0.050190 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | 0.050190 |
| 7 5 2 1 | 1 4 1 2 | 4 10 | (+) 1634 | 0.037071 |
| 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | -0.039166 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | (+) 1706 | 0.037071 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | -0.039166 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | 0.053795 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | 0.053795 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.197098
Printed all double excitations greater than 0.033945
*******************************************************************************
--------------------------
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. 35
Start vector guessed from diagonal
... selected element no. 33
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7564155073 20.5831129912
2 1.3873064566 37.7505290088
3 1.4577010848 39.6660642815
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.302121928084631
@@ 5 2 -197.671230978723344
@@ 5 3 -197.600836350581574
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.5831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3407 %
Double Excitation Contribution : 2.6593 %
||T1||/||T2|| : 6.0501
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 | | 0.956895 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.097906 |
| 5 1 1 1 | 1 4 3 3 | 13 14 | 481 | 0.039119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.197323
Printed all double excitations greater than 0.032615
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.7505 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1531 %
Double Excitation Contribution : 2.8469 %
||T1||/||T2|| : 5.8418
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 | | 0.694433 |
| 3 7 | 1 1 | 35 | | -0.694433 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 4 3 1 3 | 4 13 | 436 | 0.061054 |
| 5 1 1 1 | 6 3 1 3 | 6 13 | 438 | -0.061054 |
| 6 1 2 1 | 2 3 1 3 | 20 13 | 452 | -0.044659 |
| 7 1 3 1 | 2 3 1 3 | 22 13 | 454 | 0.044659 |
| 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.045136 |
| 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | 0.045136 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.197133
Printed all double excitations greater than 0.033745
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.6661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3907 %
Double Excitation Contribution : 5.6093 %
||T1||/||T2|| : 4.1021
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 | | 0.520088 |
| 3 7 | 1 1 | 35 | | 0.520088 |
| 5 1 | 1 2 | 7 | | -0.555142 |
| 5 1 | 2 3 | 14 | | 0.281128 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 4 3 1 3 | 4 13 | 436 | 0.061743 |
| 5 1 1 1 | 6 3 1 3 | 6 13 | 438 | 0.061743 |
| 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | -0.103479 |
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.070534 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.070534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.194310
Printed all double excitations greater than 0.047368
*******************************************************************************
--------------------------
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. 35
Start vector guessed from diagonal
... selected element no. 33
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4943705407 13.4525067253
2 1.2701731621 34.5631699280
3 1.3390893596 36.4384750544
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.564166894662463
@@ 5 2 -197.788364273236823
@@ 5 3 -197.719448075814427
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4525 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5699 %
Double Excitation Contribution (+/-): 0.1186 % / 0.3115 %
||T1||/||T2|| : 15.2153
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 | | 0.987151 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 6 2 1 2 | 6 7 | (-) 222 | 0.014273 |
| 5 1 1 1 | 1 3 1 3 | 1 13 | (-) 433 | 0.013614 |
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.015706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.199569
Printed all double excitations greater than 0.013116
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.5632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3472 %
Double Excitation Contribution (+/-): 0.2499 % / 0.4029 %
||T1||/||T2|| : 12.3363
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 | | 0.654516 |
| 3 7 | 1 1 | 35 | | 0.654516 |
| 5 1 | 1 2 | 7 | | 0.205435 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 4 3 1 3 | 4 13 | (-) 436 | 0.025175 |
| 5 1 1 1 | 6 3 1 3 | 6 13 | (-) 438 | 0.025175 |
| 6 1 1 2 | 1 1 3 1 | 5 7 | (+) 1403 | -0.020719 |
| 7 1 1 3 | 1 1 3 1 | 5 8 | (+) 1955 | -0.020719 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9493
Printed all single excitations greater than 0.199346
Printed all double excitations greater than 0.016159
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.4385 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0852 %
Double Excitation Contribution (+/-): 0.3474 % / 0.5674 %
||T1||/||T2|| : 10.4073
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 | | -0.693943 |
| 3 7 | 1 1 | 35 | | 0.693943 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 4 3 1 3 | 4 13 | (-) 436 | -0.027799 |
| 5 1 1 1 | 6 3 1 3 | 6 13 | (-) 438 | 0.027799 |
| 6 1 1 2 | 1 1 3 1 | 5 7 | (+) 1403 | 0.026303 |
| 7 1 1 3 | 1 1 3 1 | 5 8 | (+) 1955 | -0.026303 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.199083
Printed all double excitations greater than 0.019129
*******************************************************************************
--------------------------
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 0.5439720716 14.8022330404
2 1.5104448461 41.1012950361
3 1.5890788052 43.2410339089
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.514565363751103
@@ 6 2 -197.548092589239502
@@ 6 3 -197.469458630145255
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0499 %
Double Excitation Contribution : 3.9501 %
||T1||/||T2|| : 4.9311
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 | | 0.973663 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.051227 |
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.128356 |
| 1 1 5 2 | 1 3 2 1 | 28 9 | 316 | 0.044163 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.056715 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.048804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.196010
Printed all double excitations greater than 0.039750
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 41.1013 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7422 %
Double Excitation Contribution : 2.2578 %
||T1||/||T2|| : 6.5796
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 | | 0.834752 |
| 5 2 | 2 1 | 8 | | -0.503201 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.042803 |
| 5 1 1 2 | 6 3 1 1 | 6 9 | 294 | 0.043499 |
| 1 1 5 2 | 4 2 2 1 | 31 8 | 283 | 0.032451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.197729
Printed all double excitations greater than 0.030052
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 43.2410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3557 %
Double Excitation Contribution : 7.6443 %
||T1||/||T2|| : 3.4759
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 | | -0.497722 |
| 1 6 | 2 1 | 19 | | -0.212873 |
| 5 2 | 2 1 | 8 | | -0.790476 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 3 1 1 | 6 9 | 294 | -0.147807 |
| 1 1 5 2 | 4 2 2 1 | 31 8 | 283 | -0.121282 |
| 2 5 6 6 | 2 5 1 1 | 34 21 | 754 | 0.060282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.192204
Printed all double excitations greater than 0.055297
*******************************************************************************
--------------------------
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 0.4962745759 13.5043181573
2 1.4554430541 39.6046201419
3 1.5809269328 43.0192101771
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.562262859514561
@@ 6 2 -197.603094381233404
@@ 6 3 -197.477610502541523
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9972 %
Double Excitation Contribution (+/-): 0.2234 % / 0.7794 %
||T1||/||T2|| : 9.9359
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 | | 0.987093 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.052757 |
| 1 1 5 2 | 1 3 2 1 | 28 9 | (-) 316 | 0.020960 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.027975 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.023846 |
| 7 5 2 7 | 1 1 1 1 | 4 18 | (+) 2157 | 0.022048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.198995
Printed all double excitations greater than 0.020028
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 39.6046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3719 %
Double Excitation Contribution (+/-): 0.1761 % / 0.4520 %
||T1||/||T2|| : 12.5782
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 | | 0.841342 |
| 5 2 | 2 1 | 8 | | -0.513106 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 3 1 1 | 6 9 | (-) 294 | 0.017726 |
| 1 1 5 2 | 1 3 2 1 | 28 9 | (-) 316 | 0.016943 |
| 2 1 5 1 | 1 5 1 2 | 14 10 | (+) 1049 | -0.022640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.199371
Printed all double excitations greater than 0.015850
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 43.0192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5118 %
Double Excitation Contribution (+/-): 0.8887 % / 1.5995 %
||T1||/||T2|| : 6.2602
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 | | -0.450430 |
| 1 6 | 2 1 | 19 | | -0.498087 |
| 5 2 | 2 1 | 8 | | -0.716403 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.040578 |
| 5 1 1 2 | 6 3 1 1 | 6 9 | (+) 294 | -0.060429 |
| 5 1 1 2 | 6 3 1 1 | 6 9 | (-) 294 | -0.059327 |
| 1 1 5 2 | 4 2 2 1 | 31 8 | (-) 283 | -0.053880 |
| 2 1 5 1 | 1 5 1 2 | 14 10 | (+) 1049 | 0.038495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.197496
Printed all double excitations greater than 0.031548
*******************************************************************************
--------------------------
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 0.5439720716 14.8022330404
2 1.5104448461 41.1012950361
3 1.5890788052 43.2410339089
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.514565363751075
@@ 7 2 -197.548092589239502
@@ 7 3 -197.469458630145283
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0499 %
Double Excitation Contribution : 3.9501 %
||T1||/||T2|| : 4.9311
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 | | 0.973663 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.051227 |
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.128356 |
| 1 1 5 3 | 2 2 2 1 | 29 9 | 317 | 0.044163 |
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.056715 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.048804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.196010
Printed all double excitations greater than 0.039750
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 41.1013 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7422 %
Double Excitation Contribution : 2.2578 %
||T1||/||T2|| : 6.5796
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 | | 0.834752 |
| 5 3 | 2 1 | 9 | | -0.503201 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.042803 |
| 5 1 1 3 | 1 2 2 1 | 7 9 | 295 | 0.043499 |
| 1 1 5 3 | 5 1 2 1 | 32 8 | 284 | 0.032451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.197729
Printed all double excitations greater than 0.030052
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 43.2410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3557 %
Double Excitation Contribution : 7.6443 %
||T1||/||T2|| : 3.4759
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 | | -0.497722 |
| 1 7 | 2 1 | 20 | | -0.212873 |
| 5 3 | 2 1 | 9 | | -0.790476 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 1 2 2 1 | 7 9 | 295 | -0.147807 |
| 1 1 5 3 | 5 1 2 1 | 32 8 | 284 | -0.121282 |
| 5 5 1 7 | 3 6 2 1 | 9 23 | 801 | 0.060282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.192204
Printed all double excitations greater than 0.055297
*******************************************************************************
--------------------------
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 0.4962745759 13.5043181573
2 1.4554430541 39.6046201419
3 1.5809269328 43.0192101771
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.562262859514561
@@ 7 2 -197.603094381233404
@@ 7 3 -197.477610502541523
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9972 %
Double Excitation Contribution (+/-): 0.2234 % / 0.7794 %
||T1||/||T2|| : 9.9359
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 | | 0.987093 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.052757 |
| 1 1 5 3 | 2 2 2 1 | 29 9 | (-) 317 | 0.020960 |
| 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.027975 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | (+) 754 | -0.022048 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.023846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.198995
Printed all double excitations greater than 0.020028
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 39.6046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3719 %
Double Excitation Contribution (+/-): 0.1761 % / 0.4520 %
||T1||/||T2|| : 12.5782
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 | | 0.841342 |
| 5 3 | 2 1 | 9 | | -0.513106 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 1 2 2 1 | 7 9 | (-) 295 | 0.017726 |
| 1 1 5 3 | 2 2 2 1 | 29 9 | (-) 317 | 0.016943 |
| 7 1 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.022640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.199371
Printed all double excitations greater than 0.015850
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 43.0192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5118 %
Double Excitation Contribution (+/-): 0.8887 % / 1.5995 %
||T1||/||T2|| : 6.2602
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 | | -0.450430 |
| 1 7 | 2 1 | 20 | | -0.498087 |
| 5 3 | 2 1 | 9 | | -0.716403 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.040578 |
| 5 1 1 3 | 1 2 2 1 | 7 9 | (+) 295 | -0.060429 |
| 5 1 1 3 | 1 2 2 1 | 7 9 | (-) 295 | -0.059327 |
| 1 1 5 3 | 5 1 2 1 | 32 8 | (-) 284 | -0.053880 |
| 7 1 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | 0.038495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.197496
Printed all double excitations greater than 0.031548
*******************************************************************************
--------------------------
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. 10
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.3798666553 37.5480817159
2 1.3873065547 37.7505316762
3 1.7809732893 48.4627484429
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.678670780072537
@@ 8 2 -197.671230880700364
@@ 8 3 -197.277564146069778
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 37.5481 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3254 %
Double Excitation Contribution : 2.6746 %
||T1||/||T2|| : 6.0323
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | -0.693866 |
| 3 6 | 1 1 | 10 | | 0.693866 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.059902 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | -0.059902 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | -0.043190 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | 0.043190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.197307
Printed all double excitations greater than 0.032709
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.7505 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1531 %
Double Excitation Contribution : 2.8469 %
||T1||/||T2|| : 5.8418
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 | | 0.694421 |
| 3 6 | 1 1 | 10 | | 0.694444 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.061054 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | 0.061053 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | -0.044659 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | -0.044657 |
| 5 6 1 7 | 4 2 3 1 | 16 13 | 448 | -0.033942 |
| 1 6 5 7 | 2 1 1 1 | 24 12 | 420 | -0.033943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.197133
Printed all double excitations greater than 0.033745
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 48.4627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7826 %
Double Excitation Contribution : 5.2174 %
||T1||/||T2|| : 4.2622
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 | | -0.687415 |
| 7 2 | 1 1 | 4 | | 0.687438 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | -0.064010 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | 0.064009 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | 0.090061 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | -0.090059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.194713
Printed all double excitations greater than 0.045683
*******************************************************************************
--------------------------
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. 10
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.3390896259 36.4384823021
2 1.3801412467 37.5555537275
3 1.7580394493 47.8386869117
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.719447809466772
@@ 8 2 -197.678396188689675
@@ 8 3 -197.300497986053728
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 36.4385 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0852 %
Double Excitation Contribution (+/-): 0.3474 % / 0.5674 %
||T1||/||T2|| : 10.4074
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 | | 0.693943 |
| 3 6 | 1 1 | 10 | | 0.693944 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.027797 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.027798 |
| 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.026302 |
| 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.026302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.199083
Printed all double excitations greater than 0.019129
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.5556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8809 %
Double Excitation Contribution (+/-): 0.4242 % / 0.6949 %
||T1||/||T2|| : 9.3998
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 | | 0.699402 |
| 3 6 | 1 1 | 10 | | -0.699396 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | -0.030198 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.030199 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | 0.021776 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | -0.021775 |
| 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | 0.028599 |
| 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.028599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198878
Printed all double excitations greater than 0.021158
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 47.8387 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6906 %
Double Excitation Contribution (+/-): 0.8908 % / 1.4186 %
||T1||/||T2|| : 6.5039
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 | | -0.693714 |
| 7 2 | 1 1 | 4 | | -0.693735 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.034583 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.034583 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | (+) 166 | -0.043246 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | -0.046883 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | (+) 168 | -0.043246 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | -0.046883 |
| 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.033178 |
| 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.033178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.197677
Printed all double excitations greater than 0.030394
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 : -199.0585374353717327
Iter. 1: Coupled cluster CCSD energy : -199.0569224622267086
Iter. 2: Coupled cluster CCSD energy : -199.0627053229577825
Iter. 3: Coupled cluster CCSD energy : -199.0630698029654013
Iter. 4: Coupled cluster CCSD energy : -199.0631527335088151
Iter. 5: Coupled cluster CCSD energy : -199.0631486696037200
Iter. 6: Coupled cluster CCSD energy : -199.0631343217045526
Iter. 7: Coupled cluster CCSD energy : -199.0631343376332723
Iter. 8: Coupled cluster CCSD energy : -199.0631340863699563
Iter. 9: Coupled cluster CCSD energy : -199.0631340934755826
CCSD energy converged to within 0.10D-07 is -199.063134093476
Final 2-norm of the CC vector function: 1.71246817D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.6712747822
Total RSTAR energy: -199.0585374354
Total CCSD energy: -199.0631340935
+--------------------------------------------+
! 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 0.7660148161 20.8443234720
2 0.7763140729 21.1245805055
3 1.0926177173 29.7316404996
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.297119277355989
@@ 1 2 -198.286820020567546
@@ 1 3 -197.970516376191711
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.8443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2146 %
Double Excitation Contribution : 99.7854 %
||T1||/||T2|| : 0.0464
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 32 | | 0.030036 |
| 6 6 | 2 1 | 33 | | 0.010050 |
| 7 7 | 1 1 | 34 | | -0.030036 |
| 7 7 | 2 1 | 35 | | -0.010050 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.644115 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.644115 |
| 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.249406 |
| 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | 0.249406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.009266
Printed all double excitations greater than 0.199785
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.3319 %
Double Excitation Contribution : 97.6681 %
||T1||/||T2|| : 0.1545
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 | | -0.144173 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.630975 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.630975 |
| 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.258012 |
| 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | -0.258012 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.030541
Printed all double excitations greater than 0.197654
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.7316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.3961 %
Double Excitation Contribution : 13.6039 %
||T1||/||T2|| : 2.5201
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 | | 0.921616 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 13 7 | 1358 | 0.084030 |
| 5 5 1 1 | 1 1 3 3 | 13 13 | 1364 | 0.267964 |
| 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.111872 |
| 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | -0.111872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.185899
Printed all double excitations greater than 0.073767
--------------------------
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 1.0243436172 27.8738077318
2 1.3926828521 37.8968281715
3 1.4740896839 40.1120207483
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.038790476232066
@@ 1 2 -197.670451241361889
@@ 1 3 -197.589044409583892
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.8738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7819 %
Double Excitation Contribution (+/-): 0.1731 % / 1.0449 %
||T1||/||T2|| : 9.0053
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 | | 0.980453 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.045321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.198778
Printed all double excitations greater than 0.022073
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.8968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6701 %
Double Excitation Contribution (+/-): 0.0841 % / 0.2458 %
||T1||/||T2|| : 17.3814
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 | | 0.432276 |
| 3 3 | 1 1 | 18 | | 0.432276 |
| 6 6 | 1 1 | 32 | | 0.536674 |
| 7 7 | 1 1 | 34 | | 0.536674 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 17 5 | (-) 771 | 0.011905 |
| 5 3 7 1 | 1 1 1 3 | 18 5 | (-) 1064 | 0.011905 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1457 | -0.011777 |
| 7 5 3 1 | 1 1 1 3 | 21 13 | (-) 1496 | -0.011777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.199670
Printed all double excitations greater than 0.011488
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.1120 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5895 %
Double Excitation Contribution (+/-): 0.0671 % / 0.3434 %
||T1||/||T2|| : 15.5761
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 | | -0.406354 |
| 3 3 | 1 1 | 18 | | 0.406354 |
| 6 6 | 1 1 | 32 | | -0.576800 |
| 7 7 | 1 1 | 34 | | 0.576800 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 34 32 | (-) 593 | 0.013684 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1457 | 0.013734 |
| 7 5 3 1 | 1 1 1 3 | 21 13 | (-) 1496 | -0.013734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9981
Printed all single excitations greater than 0.199589
Printed all double excitations greater than 0.012814
*******************************************************************************
--------------------------
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 0.3154547198 8.5839595814
2 1.3089794667 35.6191431907
3 1.3447162112 36.5915894773
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.747679373673463
@@ 2 2 -197.754154626799505
@@ 2 3 -197.718417882239294
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1444 %
Double Excitation Contribution : 3.8556 %
||T1||/||T2|| : 4.9936
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 | | 0.973595 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | -0.051517 |
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.132021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.196107
Printed all double excitations greater than 0.039271
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.6191 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 37.8133 %
Double Excitation Contribution : 62.1867 %
||T1||/||T2|| : 0.7798
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 | | 0.603459 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.304790 |
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | -0.700175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.122985
Printed all double excitations greater than 0.157717
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.5916 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 69.3177 %
Double Excitation Contribution : 30.6823 %
||T1||/||T2|| : 1.5031
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 | | 0.812747 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.137137 |
| 5 5 2 1 | 6 6 1 2 | 12 12 | 1369 | 0.112756 |
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.477788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.166515
Printed all double excitations greater than 0.110783
*******************************************************************************
--------------------------
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 0.2545916738 6.9277918515
2 1.2748460703 34.6903262275
3 1.3093523722 35.6292904658
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.808542419710847
@@ 2 2 -197.788288023176676
@@ 2 3 -197.753781721287510
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0211 %
Double Excitation Contribution (+/-): 0.1585 % / 0.8204 %
||T1||/||T2|| : 10.0577
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 | | 0.986600 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.052781 |
| 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.029859 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.199019
Printed all double excitations greater than 0.019788
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.6903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 56.5465 %
Double Excitation Contribution (+/-): 0.7702 % / 42.6833 %
||T1||/||T2|| : 1.1408
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 | | 0.726974 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | -0.231140 |
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | 0.592037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.150395
Printed all double excitations greater than 0.131839
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.6293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9874 %
Double Excitation Contribution (+/-): 0.4595 % / 4.5532 %
||T1||/||T2|| : 4.3531
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 | | 0.943729 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 6 6 1 2 | 12 12 | (+) 1369 | 0.044906 |
| 5 5 2 1 | 6 6 1 2 | 12 12 | (-) 1369 | -0.053610 |
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.173814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.194923
Printed all double excitations greater than 0.044778
*******************************************************************************
--------------------------
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 0.3154547198 8.5839595814
2 1.3089794667 35.6191431907
3 1.3447162112 36.5915894773
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.747679373673463
@@ 3 2 -197.754154626799505
@@ 3 3 -197.718417882239294
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1444 %
Double Excitation Contribution : 3.8556 %
||T1||/||T2|| : 4.9936
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 | | 0.973595 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | -0.051517 |
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.132021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.196107
Printed all double excitations greater than 0.039271
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.6191 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 37.8133 %
Double Excitation Contribution : 62.1867 %
||T1||/||T2|| : 0.7798
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 | | 0.603459 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.304790 |
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | -0.700175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.122985
Printed all double excitations greater than 0.157717
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.5916 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 69.3177 %
Double Excitation Contribution : 30.6823 %
||T1||/||T2|| : 1.5031
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 | | 0.812747 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.137137 |
| 7 5 1 1 | 2 2 1 3 | 2 14 | 1405 | 0.112756 |
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.477788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.166515
Printed all double excitations greater than 0.110783
*******************************************************************************
--------------------------
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 0.2545916738 6.9277918515
2 1.2748460703 34.6903262275
3 1.3093523722 35.6292904658
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.808542419710847
@@ 3 2 -197.788288023176676
@@ 3 3 -197.753781721287510
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0211 %
Double Excitation Contribution (+/-): 0.1585 % / 0.8204 %
||T1||/||T2|| : 10.0577
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 | | 0.986600 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.052781 |
| 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.029859 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.199019
Printed all double excitations greater than 0.019788
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.6903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 56.5465 %
Double Excitation Contribution (+/-): 0.7702 % / 42.6833 %
||T1||/||T2|| : 1.1408
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 | | 0.726974 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | -0.231140 |
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | 0.592037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.150395
Printed all double excitations greater than 0.131839
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.6293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9874 %
Double Excitation Contribution (+/-): 0.4595 % / 4.5532 %
||T1||/||T2|| : 4.3531
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 | | 0.943729 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 2 2 1 3 | 2 14 | (+) 1405 | 0.044906 |
| 7 5 1 1 | 2 2 1 3 | 2 14 | (-) 1405 | -0.053610 |
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.173814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.194923
Printed all double excitations greater than 0.044778
*******************************************************************************
--------------------------
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 0.7660145614 20.8443165393
2 1.4089545861 38.3396045769
3 1.5323594599 41.6976220114
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.297119532125350
@@ 4 2 -197.654179507371452
@@ 4 3 -197.530774633566011
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.8443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1097 %
Double Excitation Contribution : 99.8903 %
||T1||/||T2|| : 0.0331
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 | | -0.021475 |
| 6 7 | 2 1 | 13 | | -0.007186 |
| 7 6 | 1 1 | 10 | | -0.021475 |
| 7 6 | 2 1 | 11 | | -0.007186 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.921109 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.356662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.006625
Printed all double excitations greater than 0.199890
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 38.3396 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.7310 %
Double Excitation Contribution : 97.2690 %
||T1||/||T2|| : 0.1676
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 | | 0.091074 |
| 3 2 | 1 1 | 4 | | 0.091074 |
| 6 7 | 1 1 | 12 | | 0.072471 |
| 7 6 | 1 1 | 10 | | 0.072471 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.336377 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.901504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.033051
Printed all double excitations greater than 0.197250
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.6976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4653 %
Double Excitation Contribution : 1.5347 %
||T1||/||T2|| : 8.0099
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 | | 0.338835 |
| 3 2 | 1 1 | 4 | | -0.338835 |
| 6 7 | 1 1 | 12 | | 0.614411 |
| 7 6 | 1 1 | 10 | | -0.614411 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | -0.034979 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | 0.034979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.198459
Printed all double excitations greater than 0.024777
*******************************************************************************
--------------------------
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 0.7435547808 20.2331548211
2 1.3365745706 36.3700441669
3 1.4740885346 40.1119894755
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.319579312689626
@@ 4 2 -197.726559522836112
@@ 4 3 -197.589045558838194
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.2332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4368 %
Double Excitation Contribution (+/-): 0.0752 % / 99.4879 %
||T1||/||T2|| : 0.0662
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 | | 0.043537 |
| 6 7 | 2 1 | 13 | | 0.014719 |
| 7 6 | 1 1 | 10 | | -0.043537 |
| 7 6 | 2 1 | 11 | | -0.014719 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | -0.936821 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | 0.304972 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.013219
Printed all double excitations greater than 0.199563
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.3700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.8933 %
Double Excitation Contribution (+/-): 0.0927 % / 94.0140 %
||T1||/||T2|| : 0.2502
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 | | 0.140429 |
| 3 2 | 1 1 | 4 | | -0.140429 |
| 6 7 | 1 1 | 12 | | 0.096682 |
| 7 6 | 1 1 | 10 | | -0.096682 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | -0.281671 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | -0.903901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.048552
Printed all double excitations greater than 0.194017
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.1120 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5895 %
Double Excitation Contribution (+/-): 0.0671 % / 0.3434 %
||T1||/||T2|| : 15.5759
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 | | 0.406356 |
| 3 2 | 1 1 | 4 | | 0.406356 |
| 6 7 | 1 1 | 12 | | 0.576799 |
| 7 6 | 1 1 | 10 | | 0.576799 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | -0.013730 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | -0.013730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9980
Printed all single excitations greater than 0.199589
Printed all double excitations greater than 0.012814
*******************************************************************************
--------------------------
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 0.7533149921 20.4987436824
2 1.2977201128 35.3127605852
3 1.2980424436 35.3215316541
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.309819101331414
@@ 5 2 -197.765413980720126
@@ 5 3 -197.765091649857453
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.4987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1187 %
Double Excitation Contribution : 3.8813 %
||T1||/||T2|| : 4.9764
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 | | 0.949439 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.131735 |
| 5 1 1 1 | 1 4 3 3 | 13 14 | 481 | 0.041146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.196080
Printed all double excitations greater than 0.039402
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.3128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.4923 %
Double Excitation Contribution : 94.5077 %
||T1||/||T2|| : 0.2411
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 | | -0.160126 |
| 3 7 | 1 1 | 35 | | 0.160126 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | -0.668726 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.668726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.046871
Printed all double excitations greater than 0.194430
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.3215 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.8776 %
Double Excitation Contribution : 79.1224 %
||T1||/||T2|| : 0.5137
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 | | -0.140653 |
| 3 7 | 1 1 | 35 | | -0.140653 |
| 5 1 | 1 2 | 7 | | 0.404973 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | -0.598982 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | -0.598982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.091384
Printed all double excitations greater than 0.177902
*******************************************************************************
--------------------------
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 0.4871238961 13.2553154951
2 0.8690742940 23.6487145214
3 0.8722843473 23.7360645149
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.576010197356652
@@ 5 2 -198.194059799460547
@@ 5 3 -198.190849746168539
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4894 %
Double Excitation Contribution (+/-): 0.1059 % / 0.4047 %
||T1||/||T2|| : 13.9593
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 | | 0.986278 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 6 2 1 2 | 6 7 | (-) 222 | 0.016763 |
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.015478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.199489
Printed all double excitations greater than 0.014291
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.6487 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5979 %
Double Excitation Contribution (+/-): 0.0758 % / 99.3263 %
||T1||/||T2|| : 0.0776
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | 0.046554 |
| 3 7 | 1 1 | 35 | | -0.046554 |
| 6 2 | 1 1 | 19 | | -0.023680 |
| 7 3 | 1 1 | 21 | | 0.023680 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | 0.697889 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.697889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.015465
Printed all double excitations greater than 0.199401
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.7361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0295 %
Double Excitation Contribution (+/-): 0.0739 % / 98.8967 %
||T1||/||T2|| : 0.1020
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 | | -0.051384 |
| 3 7 | 1 1 | 35 | | -0.051384 |
| 5 1 | 1 2 | 7 | | -0.048433 |
| 5 1 | 1 3 | 13 | | -0.034595 |
| 6 2 | 1 1 | 19 | | 0.021038 |
| 7 3 | 1 1 | 21 | | 0.021038 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | -0.696216 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.696216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.020293
Printed all double excitations greater than 0.198968
*******************************************************************************
--------------------------
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 0.5281180572 14.3708233613
2 1.1396636247 31.0118247618
3 1.5013065150 40.8526283959
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.535016036325203
@@ 6 2 -197.923470468776344
@@ 6 3 -197.561827578498963
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3708 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7438 %
Double Excitation Contribution : 8.2562 %
||T1||/||T2|| : 3.3335
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 | | 0.951323 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.076033 |
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.231935 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.060398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.191566
Printed all double excitations greater than 0.057467
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.0118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.6781 %
Double Excitation Contribution : 93.3219 %
||T1||/||T2|| : 0.2675
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 | | 0.069812 |
| 5 2 | 1 1 | 7 | | 0.233604 |
| 5 2 | 2 1 | 8 | | 0.060805 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | -0.928836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.051684
Printed all double excitations greater than 0.193207
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.8526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9038 %
Double Excitation Contribution : 5.0962 %
||T1||/||T2|| : 4.3154
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 | | 0.829140 |
| 5 2 | 2 1 | 8 | | -0.471247 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | -0.051758 |
| 5 1 1 2 | 6 3 1 1 | 6 9 | 294 | 0.084787 |
| 1 1 5 2 | 1 3 2 1 | 28 9 | 316 | 0.052256 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.093435 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.053630 |
| 4 5 7 5 | 1 2 1 2 | 23 27 | 1449 | -0.056074 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.194837
Printed all double excitations greater than 0.045150
*******************************************************************************
--------------------------
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 0.4893581715 13.3161132201
2 1.0697917596 29.1105145943
3 1.4450450304 39.3216755231
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.573775922008622
@@ 6 2 -197.993342333906753
@@ 6 3 -197.618089063069277
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3161 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4817 %
Double Excitation Contribution (+/-): 0.1447 % / 1.3736 %
||T1||/||T2|| : 8.0539
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 | | 0.984163 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.088216 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.029734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.198476
Printed all double excitations greater than 0.024644
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.1105 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.7465 %
Double Excitation Contribution (+/-): 1.4364 % / 84.8172 %
||T1||/||T2|| : 0.3992
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 | | 0.149850 |
| 5 2 | 1 1 | 7 | | 0.310410 |
| 5 2 | 2 1 | 8 | | 0.081078 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | -0.888523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.074152
Printed all double excitations greater than 0.185746
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.3217 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9055 %
Double Excitation Contribution (+/-): 0.1509 % / 0.9436 %
||T1||/||T2|| : 9.5062
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 | | 0.828977 |
| 5 2 | 2 1 | 8 | | -0.526401 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 3 1 1 | 6 9 | (-) 294 | 0.029864 |
| 1 1 5 2 | 1 3 2 1 | 28 9 | (-) 316 | 0.042791 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.021118 |
| 2 1 5 1 | 1 5 1 2 | 14 10 | (-) 1049 | 0.026394 |
| 4 5 7 5 | 1 2 1 2 | 23 27 | (-) 1449 | 0.024600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.198903
Printed all double excitations greater than 0.020924
*******************************************************************************
--------------------------
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 0.5281180572 14.3708233613
2 1.1396636247 31.0118247618
3 1.5013065150 40.8526283959
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.535016036325203
@@ 7 2 -197.923470468776344
@@ 7 3 -197.561827578498963
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3708 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7438 %
Double Excitation Contribution : 8.2562 %
||T1||/||T2|| : 3.3335
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 | | 0.951323 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.076033 |
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.231935 |
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.060398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.191566
Printed all double excitations greater than 0.057467
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.0118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.6781 %
Double Excitation Contribution : 93.3219 %
||T1||/||T2|| : 0.2675
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 | | 0.069812 |
| 5 3 | 1 1 | 8 | | 0.233604 |
| 5 3 | 2 1 | 9 | | 0.060805 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | -0.928836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.051684
Printed all double excitations greater than 0.193207
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.8526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9038 %
Double Excitation Contribution : 5.0962 %
||T1||/||T2|| : 4.3154
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 | | 0.829140 |
| 5 3 | 2 1 | 9 | | -0.471247 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | -0.051758 |
| 5 1 1 3 | 1 2 2 1 | 7 9 | 295 | 0.084787 |
| 1 1 5 3 | 2 2 2 1 | 29 9 | 317 | 0.052256 |
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.093435 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.053630 |
| 5 5 3 5 | 5 4 1 2 | 12 29 | 1783 | -0.056074 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.194837
Printed all double excitations greater than 0.045150
*******************************************************************************
--------------------------
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 0.4893581715 13.3161132201
2 1.0697917596 29.1105145943
3 1.4450450304 39.3216755231
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.573775922008622
@@ 7 2 -197.993342333906753
@@ 7 3 -197.618089063069277
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3161 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4817 %
Double Excitation Contribution (+/-): 0.1447 % / 1.3736 %
||T1||/||T2|| : 8.0539
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 | | 0.984163 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.088216 |
| 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.029734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.198476
Printed all double excitations greater than 0.024644
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.1105 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.7465 %
Double Excitation Contribution (+/-): 1.4364 % / 84.8172 %
||T1||/||T2|| : 0.3992
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 | | 0.149850 |
| 5 3 | 1 1 | 8 | | 0.310410 |
| 5 3 | 2 1 | 9 | | 0.081078 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | -0.888523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.074152
Printed all double excitations greater than 0.185746
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.3217 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9055 %
Double Excitation Contribution (+/-): 0.1509 % / 0.9436 %
||T1||/||T2|| : 9.5062
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 | | 0.828977 |
| 5 3 | 2 1 | 9 | | -0.526401 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 1 2 2 1 | 7 9 | (-) 295 | 0.029864 |
| 1 1 5 3 | 2 2 2 1 | 29 9 | (-) 317 | 0.042791 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.021118 |
| 7 1 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.026394 |
| 5 5 3 5 | 5 4 1 2 | 12 29 | (-) 1783 | 0.024600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.198903
Printed all double excitations greater than 0.020924
*******************************************************************************
--------------------------
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 0.8647114586 23.5299957319
2 1.2977201128 35.3127605851
3 1.3833904349 37.6439686353
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.198422634832468
@@ 8 2 -197.765413980721547
@@ 8 3 -197.679743658618747
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.5300 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1445 %
Double Excitation Contribution : 99.8555 %
||T1||/||T2|| : 0.0380
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 | | -0.022612 |
| 3 6 | 1 1 | 10 | | 0.022612 |
| 6 3 | 1 1 | 6 | | 0.012181 |
| 7 2 | 1 1 | 4 | | -0.012181 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.699738 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.699738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.007603
Printed all double excitations greater than 0.199855
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.3128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.4923 %
Double Excitation Contribution : 94.5077 %
||T1||/||T2|| : 0.2411
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 | | -0.160126 |
| 3 6 | 1 1 | 10 | | -0.160126 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.668726 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.668726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.046871
Printed all double excitations greater than 0.194430
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.6440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2738 %
Double Excitation Contribution : 2.7262 %
||T1||/||T2|| : 5.9734
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 | | -0.690867 |
| 3 6 | 1 1 | 10 | | 0.690867 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.059432 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | -0.059432 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | -0.039431 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | 0.039431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.197255
Printed all double excitations greater than 0.033022
*******************************************************************************
--------------------------
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 0.8690742680 23.6487138147
2 1.2100548569 32.9272676253
3 1.3405575645 36.4784269440
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.194059825434408
@@ 8 2 -197.853079236611819
@@ 8 3 -197.722576528946547
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.6487 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5980 %
Double Excitation Contribution (+/-): 0.0758 % / 99.3263 %
||T1||/||T2|| : 0.0776
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | -0.046555 |
| 3 6 | 1 1 | 10 | | -0.046555 |
| 6 3 | 1 1 | 6 | | 0.023682 |
| 7 2 | 1 1 | 4 | | 0.023682 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | -0.697889 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.697889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.015466
Printed all double excitations greater than 0.199401
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.9273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.2137 %
Double Excitation Contribution (+/-): 0.1053 % / 92.6811 %
||T1||/||T2|| : 0.2788
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 | | -0.178000 |
| 3 6 | 1 1 | 10 | | 0.178000 |
| 6 3 | 1 1 | 6 | | -0.063559 |
| 7 2 | 1 1 | 4 | | 0.063559 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | -0.662929 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.662929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.053716
Printed all double excitations greater than 0.192651
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.4784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1489 %
Double Excitation Contribution (+/-): 0.2410 % / 0.6102 %
||T1||/||T2|| : 10.7930
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 | | 0.690273 |
| 3 6 | 1 1 | 10 | | 0.690274 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.028274 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.028274 |
| 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.023127 |
| 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.023127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.199147
Printed all double excitations greater than 0.018452
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 : -199.0631340934755826
Iter. 1: Coupled cluster CC3 energy : -199.0692136469779427
Iter. 2: Coupled cluster CC3 energy : -199.0689845490941536
Iter. 3: Coupled cluster CC3 energy : -199.0692631480586385
Iter. 4: Coupled cluster CC3 energy : -199.0692780497811896
Iter. 5: Coupled cluster CC3 energy : -199.0692678972476415
Iter. 6: Coupled cluster CC3 energy : -199.0692685279226453
Iter. 7: Coupled cluster CC3 energy : -199.0692686146904009
Iter. 8: Coupled cluster CC3 energy : -199.0692686308161967
Iter. 9: Coupled cluster CC3 energy : -199.0692686189717335
Iter. 10: Coupled cluster CC3 energy : -199.0692686064605823
Iter. 11: Coupled cluster CC3 energy : -199.0692686079121358
CC3 energy converged to within 0.10D-07 is -199.069268607912
Final 2-norm of the CC vector function: 5.40289369D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.6712747822
Total RSTAR energy: -199.0631340935
Total CC3 energy: -199.0692686079
+--------------------------------------------+
! 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= 1.092618
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6364902095 17.3197796354
2 0.6551613444 17.8278470626
3 1.0628810218 28.9224638543
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.432778398456719
@@ 1 2 -198.414107263489257
@@ 1 3 -198.006387586090597
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.3198 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1528 %
Double Excitation Contribution : 99.8472 %
||T1||/||T2|| : 0.0391
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 32 | | 0.024978 |
| 6 6 | 2 1 | 33 | | 0.009850 |
| 7 7 | 1 1 | 34 | | -0.024978 |
| 7 7 | 2 1 | 35 | | -0.009850 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.659813 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.659813 |
| 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.206395 |
| 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | 0.206395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.007817
Printed all double excitations greater than 0.199847
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4023 %
Double Excitation Contribution : 98.5977 %
||T1||/||T2|| : 0.1193
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 | | -0.110615 |
| 6 6 | 1 1 | 32 | | 0.025122 |
| 7 7 | 1 1 | 34 | | 0.025122 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.644832 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.644832 |
| 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.230358 |
| 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | -0.230358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.023684
Printed all double excitations greater than 0.198593
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.9225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.8475 %
Double Excitation Contribution : 23.1525 %
||T1||/||T2|| : 1.8219
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 | | 0.868413 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 3 | 13 13 | 1364 | 0.351822 |
| 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.180254 |
| 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | -0.180254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.175325
Printed all double excitations greater than 0.096234
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= 1.062881
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.637277 17.341198
2 0.655873 17.847223
3 1.063131 28.929262
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= 1.063131
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.637271 17.341023
2 0.655868 17.847065
3 1.063130 28.929234
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -198.006138805642109
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.3410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1532 %
Double Excitation Contribution : 99.8468 %
||T1||/||T2|| : 0.0392
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 32 | | 0.025025 |
| 6 6 | 2 1 | 33 | | 0.009848 |
| 7 7 | 1 1 | 34 | | -0.025025 |
| 7 7 | 2 1 | 35 | | -0.009848 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.659657 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.659657 |
| 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.206853 |
| 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | 0.206853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.007829
Printed all double excitations greater than 0.199847
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8471 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4046 %
Double Excitation Contribution : 98.5954 %
||T1||/||T2|| : 0.1194
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 | | -0.110701 |
| 6 6 | 1 1 | 32 | | 0.025152 |
| 7 7 | 1 1 | 34 | | 0.025152 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.644702 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.644702 |
| 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.230701 |
| 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | -0.230701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.023703
Printed all double excitations greater than 0.198590
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.9292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.9372 %
Double Excitation Contribution : 23.0628 %
||T1||/||T2|| : 1.8265
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 | | 0.868926 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 3 | 13 13 | 1364 | 0.351358 |
| 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.179496 |
| 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | -0.179496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.175428
Printed all double excitations greater than 0.096047
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= 0.655868
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.647043 17.606926
2 0.664768 18.089267
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= 0.664768
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.646845 17.601535
2 0.664588 18.084371
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= 0.664588
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.646848 17.601640
2 0.664592 18.084467
Converged root to diff. -0.000004 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -198.404676668308610
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1572 %
Double Excitation Contribution : 99.8428 %
||T1||/||T2|| : 0.0397
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 32 | | 0.025381 |
| 6 6 | 2 1 | 33 | | 0.009840 |
| 7 7 | 1 1 | 34 | | -0.025381 |
| 7 7 | 2 1 | 35 | | -0.009840 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.657816 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.657816 |
| 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.212275 |
| 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | 0.212275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.007931
Printed all double excitations greater than 0.199843
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.0845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4343 %
Double Excitation Contribution : 98.5657 %
||T1||/||T2|| : 0.1206
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 | | -0.111848 |
| 6 6 | 1 1 | 32 | | 0.025500 |
| 7 7 | 1 1 | 34 | | 0.025500 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.643145 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.643145 |
| 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.234708 |
| 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | -0.234708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.023952
Printed all double excitations greater than 0.198561
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.646848
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.647240 17.612305
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.647240
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.647232 17.612077
Converged root to diff. 0.000008 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -198.422036671458358
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1574 %
Double Excitation Contribution : 99.8426 %
||T1||/||T2|| : 0.0397
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 32 | | 0.025396 |
| 6 6 | 2 1 | 33 | | 0.009840 |
| 7 7 | 1 1 | 34 | | -0.025396 |
| 7 7 | 2 1 | 35 | | -0.009840 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.657763 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.657763 |
| 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.212419 |
| 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | 0.212419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.007934
Printed all double excitations greater than 0.199843
--------------------------
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= 1.474090
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0234967711 27.8507638765
2 1.3901366270 37.8275418611
3 1.4708701035 40.0244115084
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.045771836795467
@@ 1 2 -197.679131980931288
@@ 1 3 -197.598398504445868
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.8508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6349 %
Double Excitation Contribution (+/-): 0.1861 % / 1.1790 %
||T1||/||T2|| : 8.5004
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 | | 0.979556 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.049928 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.198630
Printed all double excitations greater than 0.023367
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.8275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6240 %
Double Excitation Contribution (+/-): 0.0873 % / 0.2887 %
||T1||/||T2|| : 16.2772
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 | | 0.435665 |
| 3 3 | 1 1 | 18 | | 0.435665 |
| 6 6 | 1 1 | 32 | | 0.534039 |
| 7 7 | 1 1 | 34 | | 0.534039 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 17 5 | (-) 771 | 0.014425 |
| 5 3 7 1 | 1 1 1 3 | 18 5 | (-) 1064 | 0.014425 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1457 | -0.012845 |
| 7 5 3 1 | 1 1 1 3 | 21 13 | (-) 1496 | -0.012845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.199624
Printed all double excitations greater than 0.012264
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.0244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5443 %
Double Excitation Contribution (+/-): 0.0734 % / 0.3822 %
||T1||/||T2|| : 14.7803
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 | | -0.412774 |
| 3 3 | 1 1 | 18 | | 0.412774 |
| 6 6 | 1 1 | 32 | | -0.572026 |
| 7 7 | 1 1 | 34 | | 0.572026 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 34 32 | (-) 593 | 0.013700 |
| 5 2 6 1 | 1 1 1 3 | 17 5 | (-) 771 | -0.015150 |
| 5 3 7 1 | 1 1 1 3 | 18 5 | (-) 1064 | 0.015150 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1457 | 0.014942 |
| 7 5 3 1 | 1 1 1 3 | 21 13 | (-) 1496 | -0.014942 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9981
Printed all single excitations greater than 0.199544
Printed all double excitations greater than 0.013501
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= 1.470870
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.023496 27.850755
2 1.390138 37.827589
3 1.470872 40.024463
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -197.598396603667737
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.8508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6349 %
Double Excitation Contribution (+/-): 0.1861 % / 1.1790 %
||T1||/||T2|| : 8.5004
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 | | 0.979556 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.049927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.198630
Printed all double excitations greater than 0.023367
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.8276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6240 %
Double Excitation Contribution (+/-): 0.0873 % / 0.2887 %
||T1||/||T2|| : 16.2772
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 | | 0.435665 |
| 3 3 | 1 1 | 18 | | 0.435665 |
| 6 6 | 1 1 | 32 | | 0.534039 |
| 7 7 | 1 1 | 34 | | 0.534039 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 17 5 | (-) 771 | 0.014425 |
| 5 3 7 1 | 1 1 1 3 | 18 5 | (-) 1064 | 0.014425 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1457 | -0.012845 |
| 7 5 3 1 | 1 1 1 3 | 21 13 | (-) 1496 | -0.012845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.199624
Printed all double excitations greater than 0.012264
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.0245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5443 %
Double Excitation Contribution (+/-): 0.0734 % / 0.3822 %
||T1||/||T2|| : 14.7803
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 | | -0.412774 |
| 3 3 | 1 1 | 18 | | 0.412774 |
| 6 6 | 1 1 | 32 | | -0.572026 |
| 7 7 | 1 1 | 34 | | 0.572026 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 34 32 | (-) 593 | 0.013700 |
| 5 2 6 1 | 1 1 1 3 | 17 5 | (-) 771 | -0.015150 |
| 5 3 7 1 | 1 1 1 3 | 18 5 | (-) 1064 | 0.015150 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1457 | 0.014942 |
| 7 5 3 1 | 1 1 1 3 | 21 13 | (-) 1496 | -0.014942 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9981
Printed all single excitations greater than 0.199544
Printed all double excitations greater than 0.013501
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= 1.390138
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.023560 27.852493
2 1.390192 37.829048
Converged root to diff. -0.000054 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -197.679076617532417
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.8525 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6374 %
Double Excitation Contribution (+/-): 0.1858 % / 1.1768 %
||T1||/||T2|| : 8.5082
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 | | 0.979569 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.049854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.198633
Printed all double excitations greater than 0.023346
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.8290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6244 %
Double Excitation Contribution (+/-): 0.0872 % / 0.2884 %
||T1||/||T2|| : 16.2861
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 | | 0.435636 |
| 3 3 | 1 1 | 18 | | 0.435636 |
| 6 6 | 1 1 | 32 | | 0.534060 |
| 7 7 | 1 1 | 34 | | 0.534060 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 17 5 | (-) 771 | 0.014412 |
| 5 3 7 1 | 1 1 1 3 | 18 5 | (-) 1064 | 0.014412 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1457 | -0.012831 |
| 7 5 3 1 | 1 1 1 3 | 21 13 | (-) 1496 | -0.012831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.199624
Printed all double excitations greater than 0.012257
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.023560
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.023816 27.859445
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.023816
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.023816 27.859445
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 -198.045452808886409
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.8594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6474 %
Double Excitation Contribution (+/-): 0.1849 % / 1.1676 %
||T1||/||T2|| : 8.5401
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 | | 0.979633 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.049555 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.198643
Printed all double excitations greater than 0.023260
*******************************************************************************
--------------------------
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= 1.344716
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3138747894 8.5409674878
2 1.1969228082 32.5699264034
3 1.3317074487 36.2376030419
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.755393818526301
@@ 2 2 -197.872345799720108
@@ 2 3 -197.737561159211282
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4382 %
Double Excitation Contribution : 4.5618 %
||T1||/||T2|| : 4.5740
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 | | 0.969786 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | -0.053334 |
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.151508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.195385
Printed all double excitations greater than 0.042717
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.5699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.7166 %
Double Excitation Contribution : 97.2834 %
||T1||/||T2|| : 0.1671
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 | | 0.049687 |
| 5 6 | 1 1 | 17 | | 0.117625 |
| 5 6 | 2 1 | 18 | | 0.089256 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.340238 |
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | -0.908075 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.032964
Printed all double excitations greater than 0.197265
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.2376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0204 %
Double Excitation Contribution : 8.9796 %
||T1||/||T2|| : 3.1838
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 | | 0.938389 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 3 6 1 1 | 19 25 | 571 | 0.063487 |
| 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | 0.108164 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | 0.072196 |
| 8 5 7 5 | 1 2 1 2 | 23 27 | 621 | -0.060938 |
| 5 5 2 1 | 6 6 1 2 | 12 12 | 1369 | 0.095820 |
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.098839 |
| 6 1 1 5 | 2 1 2 2 | 4 28 | 1729 | 0.118141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.190809
Printed all double excitations greater than 0.059932
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= 1.331707
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.313884 8.541230
2 1.197236 32.578458
3 1.331722 36.237998
Converged root to diff. -0.000015 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -197.737546655111544
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5412 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4400 %
Double Excitation Contribution : 4.5600 %
||T1||/||T2|| : 4.5749
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 | | 0.969797 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | -0.053338 |
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.151453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.195387
Printed all double excitations greater than 0.042708
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.5785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.7235 %
Double Excitation Contribution : 97.2765 %
||T1||/||T2|| : 0.1673
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 | | 0.049721 |
| 5 6 | 1 1 | 17 | | 0.117579 |
| 5 6 | 2 1 | 18 | | 0.089661 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.340362 |
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | -0.907986 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.033006
Printed all double excitations greater than 0.197258
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.2380 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0239 %
Double Excitation Contribution : 8.9761 %
||T1||/||T2|| : 3.1845
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 | | 0.938408 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 3 6 1 1 | 19 25 | 571 | 0.063449 |
| 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | 0.108120 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | 0.072160 |
| 8 5 7 5 | 1 2 1 2 | 23 27 | 621 | -0.060942 |
| 5 5 2 1 | 6 6 1 2 | 12 12 | 1369 | 0.095793 |
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.099059 |
| 6 1 1 5 | 2 1 2 2 | 4 28 | 1729 | 0.118066 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.190813
Printed all double excitations greater than 0.059920
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= 1.197236
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.313992 8.544155
2 1.200380 32.664015
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= 1.200380
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.313990 8.544101
2 1.200308 32.662043
Converged root to diff. 0.000072 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -197.868960587525748
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4613 %
Double Excitation Contribution : 4.5387 %
||T1||/||T2|| : 4.5862
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 | | 0.969914 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | -0.053304 |
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.150909 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.195409
Printed all double excitations greater than 0.042608
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.6620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.7958 %
Double Excitation Contribution : 97.2042 %
||T1||/||T2|| : 0.1696
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 | | 0.049942 |
| 5 6 | 1 1 | 17 | | 0.117096 |
| 5 6 | 2 1 | 18 | | 0.093790 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.341805 |
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | -0.907004 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.033441
Printed all double excitations greater than 0.197184
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.313990
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.314627 8.561426
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.314627
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.314626 8.561417
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -198.754642318997440
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5738 %
Double Excitation Contribution : 4.4262 %
||T1||/||T2|| : 4.6468
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 | | 0.970535 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | -0.053127 |
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.147970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.195524
Printed all double excitations greater than 0.042077
*******************************************************************************
--------------------------
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= 1.309352
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2539694049 6.9108590547
2 1.1593032297 31.5462456003
3 1.3006031467 35.3912119306
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.815299202998347
@@ 2 2 -197.909965378171592
@@ 2 3 -197.768665461174493
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8752 %
Double Excitation Contribution (+/-): 0.1668 % / 0.9580 %
||T1||/||T2|| : 9.3756
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 | | 0.985605 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.060782 |
| 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.031572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.198872
Printed all double excitations greater than 0.021212
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.5462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.6795 %
Double Excitation Contribution (+/-): 1.5761 % / 92.7444 %
||T1||/||T2|| : 0.2454
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 | | 0.105351 |
| 1 2 | 3 1 | 9 | | -0.057709 |
| 2 1 | 1 3 | 5 | | 0.059404 |
| 5 6 | 1 1 | 17 | | 0.150459 |
| 5 6 | 2 1 | 18 | | 0.112579 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | -0.283851 |
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | 0.902940 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.047663
Printed all double excitations greater than 0.194238
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.3912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2407 %
Double Excitation Contribution (+/-): 0.4209 % / 2.3384 %
||T1||/||T2|| : 5.9364
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 | | 0.955916 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | -0.069814 |
| 5 5 6 5 | 3 6 1 1 | 19 25 | (-) 571 | -0.038597 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | -0.038069 |
| 5 5 2 1 | 6 6 1 2 | 12 12 | (+) 1369 | 0.041614 |
| 5 5 2 1 | 6 6 1 2 | 12 12 | (-) 1369 | -0.045390 |
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.043111 |
| 6 1 1 5 | 2 1 2 2 | 4 28 | (-) 1729 | -0.054628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.197221
Printed all double excitations greater than 0.033222
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= 1.300603
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.253972 6.910942
2 1.159516 31.552039
3 1.300596 35.391026
Converged root to diff. 0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -197.768672310192613
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8754 %
Double Excitation Contribution (+/-): 0.1668 % / 0.9578 %
||T1||/||T2|| : 9.3765
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 | | 0.985607 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.060767 |
| 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.031571 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.198872
Printed all double excitations greater than 0.021210
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.5520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.6903 %
Double Excitation Contribution (+/-): 1.5762 % / 92.7335 %
||T1||/||T2|| : 0.2456
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 | | 0.105391 |
| 1 2 | 3 1 | 9 | | -0.057723 |
| 2 1 | 1 3 | 5 | | 0.059390 |
| 5 6 | 1 1 | 17 | | 0.150407 |
| 5 6 | 2 1 | 18 | | 0.113051 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | -0.283913 |
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | 0.902857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.047709
Printed all double excitations greater than 0.194226
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.3910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2405 %
Double Excitation Contribution (+/-): 0.4210 % / 2.3386 %
||T1||/||T2|| : 5.9362
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 | | 0.955916 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | -0.069779 |
| 5 5 6 5 | 3 6 1 1 | 19 25 | (-) 571 | -0.038594 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | -0.038068 |
| 5 5 2 1 | 6 6 1 2 | 12 12 | (+) 1369 | 0.041621 |
| 5 5 2 1 | 6 6 1 2 | 12 12 | (-) 1369 | -0.045400 |
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.043187 |
| 6 1 1 5 | 2 1 2 2 | 4 28 | (-) 1729 | -0.054625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.197221
Printed all double excitations greater than 0.033224
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= 1.159516
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.254064 6.913438
2 1.162814 31.641776
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= 1.162814
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.254064 6.913446
2 1.162740 31.639770
Converged root to diff. 0.000074 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -197.906528418887916
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9134 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8803 %
Double Excitation Contribution (+/-): 0.1665 % / 0.9531 %
||T1||/||T2|| : 9.3975
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 | | 0.985643 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.060516 |
| 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.031511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.198877
Printed all double excitations greater than 0.021163
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.6398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.8643 %
Double Excitation Contribution (+/-): 1.5735 % / 92.5622 %
||T1||/||T2|| : 0.2496
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 | | 0.105875 |
| 1 2 | 3 1 | 9 | | -0.057724 |
| 2 1 | 1 3 | 5 | | 0.059687 |
| 5 6 | 1 1 | 17 | | 0.149372 |
| 5 6 | 2 1 | 18 | | 0.120579 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | -0.286571 |
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | 0.900993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.048433
Printed all double excitations greater than 0.194047
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.254064
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.254590 6.927740
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.254590
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.254590 6.927741
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 -198.814678819608730
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9277 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9052 %
Double Excitation Contribution (+/-): 0.1652 % / 0.9297 %
||T1||/||T2|| : 9.5046
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 | | 0.985824 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.059242 |
| 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.031213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.198902
Printed all double excitations greater than 0.020927
*******************************************************************************
--------------------------
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= 1.344716
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3138747894 8.5409674878
2 1.1969228082 32.5699264034
3 1.3317074487 36.2376030419
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.755393818526272
@@ 3 2 -197.872345799720108
@@ 3 3 -197.737561159211253
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4382 %
Double Excitation Contribution : 4.5618 %
||T1||/||T2|| : 4.5740
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 | | 0.969786 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | -0.053334 |
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.151508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.195385
Printed all double excitations greater than 0.042717
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.5699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.7166 %
Double Excitation Contribution : 97.2834 %
||T1||/||T2|| : 0.1671
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 | | 0.049687 |
| 5 7 | 1 1 | 18 | | 0.117625 |
| 5 7 | 2 1 | 19 | | 0.089256 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.340238 |
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | -0.908075 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.032964
Printed all double excitations greater than 0.197265
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.2376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0204 %
Double Excitation Contribution : 8.9796 %
||T1||/||T2|| : 3.1838
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 | | 0.938389 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | 0.072196 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | 606 | 0.063487 |
| 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | 0.108164 |
| 1 5 3 5 | 5 4 1 2 | 12 29 | 656 | -0.060938 |
| 7 5 1 1 | 2 2 1 3 | 2 14 | 1405 | 0.095820 |
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.098839 |
| 3 1 5 5 | 2 2 2 2 | 17 29 | 1765 | 0.118141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.190809
Printed all double excitations greater than 0.059932
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= 1.331707
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.313884 8.541230
2 1.197236 32.578458
3 1.331722 36.237998
Converged root to diff. -0.000015 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -197.737546655111544
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5412 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4400 %
Double Excitation Contribution : 4.5600 %
||T1||/||T2|| : 4.5749
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 | | 0.969797 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | -0.053338 |
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.151453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.195387
Printed all double excitations greater than 0.042708
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.5785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.7235 %
Double Excitation Contribution : 97.2765 %
||T1||/||T2|| : 0.1673
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 | | 0.049721 |
| 5 7 | 1 1 | 18 | | 0.117579 |
| 5 7 | 2 1 | 19 | | 0.089661 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.340362 |
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | -0.907986 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.033006
Printed all double excitations greater than 0.197258
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.2380 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0239 %
Double Excitation Contribution : 8.9761 %
||T1||/||T2|| : 3.1845
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 | | 0.938408 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | 0.072160 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | 606 | 0.063449 |
| 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | 0.108120 |
| 1 5 3 5 | 5 4 1 2 | 12 29 | 656 | -0.060942 |
| 7 5 1 1 | 2 2 1 3 | 2 14 | 1405 | 0.095793 |
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.099059 |
| 3 1 5 5 | 2 2 2 2 | 17 29 | 1765 | 0.118066 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.190813
Printed all double excitations greater than 0.059920
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= 1.197236
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.313992 8.544155
2 1.200380 32.664015
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= 1.200380
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.313990 8.544101
2 1.200308 32.662043
Converged root to diff. 0.000072 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -197.868960587525748
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4613 %
Double Excitation Contribution : 4.5387 %
||T1||/||T2|| : 4.5862
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 | | 0.969914 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | -0.053304 |
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.150909 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.195409
Printed all double excitations greater than 0.042608
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.6620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.7958 %
Double Excitation Contribution : 97.2042 %
||T1||/||T2|| : 0.1696
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 | | 0.049942 |
| 5 7 | 1 1 | 18 | | 0.117096 |
| 5 7 | 2 1 | 19 | | 0.093790 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.341805 |
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | -0.907004 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.033441
Printed all double excitations greater than 0.197184
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.313990
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.314627 8.561426
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.314627
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.314626 8.561417
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -198.754642318997440
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5738 %
Double Excitation Contribution : 4.4262 %
||T1||/||T2|| : 4.6468
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 | | 0.970535 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | -0.053127 |
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.147970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.195524
Printed all double excitations greater than 0.042077
*******************************************************************************
--------------------------
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= 1.309352
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2539694049 6.9108590547
2 1.1593032297 31.5462456003
3 1.3006031467 35.3912119306
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.815299202998318
@@ 3 2 -197.909965378171592
@@ 3 3 -197.768665461174464
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8752 %
Double Excitation Contribution (+/-): 0.1668 % / 0.9580 %
||T1||/||T2|| : 9.3756
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 | | 0.985605 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.060782 |
| 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.031572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.198872
Printed all double excitations greater than 0.021212
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.5462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.6795 %
Double Excitation Contribution (+/-): 1.5761 % / 92.7444 %
||T1||/||T2|| : 0.2454
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 | | 0.105351 |
| 1 3 | 3 1 | 10 | | -0.057709 |
| 3 1 | 1 3 | 5 | | 0.059404 |
| 5 7 | 1 1 | 18 | | 0.150459 |
| 5 7 | 2 1 | 19 | | 0.112579 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | -0.283851 |
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | 0.902940 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.047663
Printed all double excitations greater than 0.194238
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.3912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2407 %
Double Excitation Contribution (+/-): 0.4209 % / 2.3384 %
||T1||/||T2|| : 5.9364
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 | | 0.955916 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | -0.038069 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 606 | -0.038597 |
| 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | -0.069814 |
| 7 5 1 1 | 2 2 1 3 | 2 14 | (+) 1405 | 0.041614 |
| 7 5 1 1 | 2 2 1 3 | 2 14 | (-) 1405 | -0.045390 |
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.043111 |
| 3 1 5 5 | 2 2 2 2 | 17 29 | (-) 1765 | -0.054628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.197221
Printed all double excitations greater than 0.033222
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= 1.300603
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.253972 6.910942
2 1.159516 31.552039
3 1.300596 35.391026
Converged root to diff. 0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -197.768672310192585
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8754 %
Double Excitation Contribution (+/-): 0.1668 % / 0.9578 %
||T1||/||T2|| : 9.3765
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 | | 0.985607 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.060767 |
| 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.031571 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.198872
Printed all double excitations greater than 0.021210
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.5520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.6903 %
Double Excitation Contribution (+/-): 1.5762 % / 92.7335 %
||T1||/||T2|| : 0.2456
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 | | 0.105391 |
| 1 3 | 3 1 | 10 | | -0.057723 |
| 3 1 | 1 3 | 5 | | 0.059390 |
| 5 7 | 1 1 | 18 | | 0.150407 |
| 5 7 | 2 1 | 19 | | 0.113051 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | -0.283913 |
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | 0.902857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.047709
Printed all double excitations greater than 0.194226
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.3910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2405 %
Double Excitation Contribution (+/-): 0.4210 % / 2.3386 %
||T1||/||T2|| : 5.9362
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 | | 0.955916 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | -0.038068 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 606 | -0.038594 |
| 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | -0.069779 |
| 7 5 1 1 | 2 2 1 3 | 2 14 | (+) 1405 | 0.041621 |
| 7 5 1 1 | 2 2 1 3 | 2 14 | (-) 1405 | -0.045400 |
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.043187 |
| 3 1 5 5 | 2 2 2 2 | 17 29 | (-) 1765 | -0.054625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.197221
Printed all double excitations greater than 0.033224
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= 1.159516
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.254064 6.913438
2 1.162814 31.641776
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= 1.162814
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.254064 6.913446
2 1.162740 31.639770
Converged root to diff. 0.000074 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -197.906528418887916
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9134 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8803 %
Double Excitation Contribution (+/-): 0.1665 % / 0.9531 %
||T1||/||T2|| : 9.3975
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 | | 0.985643 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.060516 |
| 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.031511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.198877
Printed all double excitations greater than 0.021163
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.6398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.8643 %
Double Excitation Contribution (+/-): 1.5735 % / 92.5622 %
||T1||/||T2|| : 0.2496
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 | | 0.105875 |
| 1 3 | 3 1 | 10 | | -0.057724 |
| 3 1 | 1 3 | 5 | | 0.059687 |
| 5 7 | 1 1 | 18 | | 0.149372 |
| 5 7 | 2 1 | 19 | | 0.120579 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | -0.286571 |
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | 0.900993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.048433
Printed all double excitations greater than 0.194047
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.254064
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.254590 6.927740
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.254590
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.254590 6.927741
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 -198.814678819608730
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9277 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9052 %
Double Excitation Contribution (+/-): 0.1652 % / 0.9297 %
||T1||/||T2|| : 9.5046
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 | | 0.985824 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.059242 |
| 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.031213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.198902
Printed all double excitations greater than 0.020927
*******************************************************************************
--------------------------
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= 1.532359
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6233994584 16.9635621776
2 1.2053247689 32.7985553842
3 1.5295413159 41.6209364129
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.445869149554795
@@ 4 2 -197.863943839016599
@@ 4 3 -197.539727291976476
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.9636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0753 %
Double Excitation Contribution : 99.9247 %
||T1||/||T2|| : 0.0274
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 | | -0.017502 |
| 6 7 | 2 1 | 13 | | -0.007046 |
| 7 6 | 1 1 | 10 | | -0.017502 |
| 7 6 | 2 1 | 11 | | -0.007046 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.946868 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.283251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.005487
Printed all double excitations greater than 0.199925
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.7986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3671 %
Double Excitation Contribution : 99.6329 %
||T1||/||T2|| : 0.0607
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 | | 0.037995 |
| 3 2 | 1 1 | 4 | | 0.037995 |
| 6 7 | 1 1 | 12 | | 0.017440 |
| 7 6 | 1 1 | 10 | | 0.017440 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.278469 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.943486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.012117
Printed all double excitations greater than 0.199633
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.6209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3628 %
Double Excitation Contribution : 1.6372 %
||T1||/||T2|| : 7.7512
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 | | 0.349433 |
| 3 2 | 1 1 | 4 | | -0.349433 |
| 6 7 | 1 1 | 12 | | 0.608025 |
| 7 6 | 1 1 | 10 | | -0.608025 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | -0.038494 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | 0.038494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.198356
Printed all double excitations greater than 0.025591
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= 1.529541
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.623493 16.966121
2 1.205480 32.802784
3 1.529543 41.620974
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -197.539725926261724
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.9661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0753 %
Double Excitation Contribution : 99.9247 %
||T1||/||T2|| : 0.0274
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 | | -0.017501 |
| 6 7 | 2 1 | 13 | | -0.007046 |
| 7 6 | 1 1 | 10 | | -0.017501 |
| 7 6 | 2 1 | 11 | | -0.007046 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.946841 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.283340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.005487
Printed all double excitations greater than 0.199925
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.8028 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3673 %
Double Excitation Contribution : 99.6327 %
||T1||/||T2|| : 0.0607
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 | | 0.038006 |
| 3 2 | 1 1 | 4 | | 0.038006 |
| 6 7 | 1 1 | 12 | | 0.017445 |
| 7 6 | 1 1 | 10 | | 0.017445 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.278554 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.943454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.012121
Printed all double excitations greater than 0.199632
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.6210 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3628 %
Double Excitation Contribution : 1.6372 %
||T1||/||T2|| : 7.7512
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 | | 0.349433 |
| 3 2 | 1 1 | 4 | | -0.349433 |
| 6 7 | 1 1 | 12 | | 0.608025 |
| 7 6 | 1 1 | 10 | | -0.608025 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | -0.038494 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | 0.038494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.198356
Printed all double excitations greater than 0.025591
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= 1.205480
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.633404 17.235800
2 1.221739 33.245200
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= 1.221739
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.632945 17.223313
2 1.220992 33.224888
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= 1.220992
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.632966 17.223889
2 1.221027 33.225826
Converged root to diff. -0.000034 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -197.848241948265667
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.2239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0773 %
Double Excitation Contribution : 99.9227 %
||T1||/||T2|| : 0.0278
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 | | -0.017764 |
| 6 7 | 2 1 | 13 | | -0.007040 |
| 7 6 | 1 1 | 10 | | -0.017764 |
| 7 6 | 2 1 | 11 | | -0.007040 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.944113 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.291983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.005561
Printed all double excitations greater than 0.199923
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.2258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4188 %
Double Excitation Contribution : 99.5812 %
||T1||/||T2|| : 0.0648
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 | | 0.040307 |
| 3 2 | 1 1 | 4 | | 0.040307 |
| 6 7 | 1 1 | 12 | | 0.019499 |
| 7 6 | 1 1 | 10 | | 0.019499 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.286316 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.940123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.012942
Printed all double excitations greater than 0.199581
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.632966
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.647542 17.620526
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.647542
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.647224 17.611874
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.647224
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.647231 17.612064
Converged root to diff. -0.000007 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -198.422037142869613
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0804 %
Double Excitation Contribution : 99.9196 %
||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 | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | -0.018148 |
| 6 7 | 2 1 | 13 | | -0.007035 |
| 7 6 | 1 1 | 10 | | -0.018148 |
| 7 6 | 2 1 | 11 | | -0.007035 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.940284 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.303684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.005671
Printed all double excitations greater than 0.199920
*******************************************************************************
--------------------------
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= 1.474089
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5929350674 16.1345839301
2 1.1387569078 30.9871517388
3 1.4708701100 40.0244116860
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.476333540530135
@@ 4 2 -197.930511700152238
@@ 4 3 -197.598398497916349
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2868 %
Double Excitation Contribution (+/-): 0.0752 % / 99.6379 %
||T1||/||T2|| : 0.0536
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 | | 0.034508 |
| 6 7 | 2 1 | 13 | | 0.014296 |
| 7 6 | 1 1 | 10 | | -0.034508 |
| 7 6 | 2 1 | 11 | | -0.014296 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | -0.963403 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | 0.213533 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.010711
Printed all double excitations greater than 0.199713
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.9872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1081 %
Double Excitation Contribution (+/-): 0.0905 % / 98.8014 %
||T1||/||T2|| : 0.1059
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 | | 0.067553 |
| 3 2 | 1 1 | 4 | | -0.067553 |
| 6 7 | 1 1 | 12 | | 0.025471 |
| 7 6 | 1 1 | 10 | | -0.025471 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | -0.208672 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | -0.957640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.021053
Printed all double excitations greater than 0.198889
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.0244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5443 %
Double Excitation Contribution (+/-): 0.0734 % / 0.3822 %
||T1||/||T2|| : 14.7804
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 | | 0.412775 |
| 3 2 | 1 1 | 4 | | 0.412775 |
| 6 7 | 1 1 | 12 | | 0.572025 |
| 7 6 | 1 1 | 10 | | 0.572025 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 17 5 | (-) 109 | -0.015150 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | (-) 396 | 0.015150 |
| 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | -0.014942 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | -0.014942 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9980
Printed all single excitations greater than 0.199544
Printed all double excitations greater than 0.013501
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= 1.470870
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.593054 16.137809
2 1.138923 30.991675
3 1.470872 40.024463
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -197.598396597810392
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2869 %
Double Excitation Contribution (+/-): 0.0753 % / 99.6378 %
||T1||/||T2|| : 0.0536
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 | | 0.034513 |
| 6 7 | 2 1 | 13 | | 0.014296 |
| 7 6 | 1 1 | 10 | | -0.034513 |
| 7 6 | 2 1 | 11 | | -0.014296 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | -0.963374 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | 0.213657 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.010713
Printed all double excitations greater than 0.199713
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.9917 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1092 %
Double Excitation Contribution (+/-): 0.0905 % / 98.8004 %
||T1||/||T2|| : 0.1059
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 | | 0.067581 |
| 3 2 | 1 1 | 4 | | -0.067581 |
| 6 7 | 1 1 | 12 | | 0.025498 |
| 7 6 | 1 1 | 10 | | -0.025498 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | -0.208786 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | -0.957602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.021063
Printed all double excitations greater than 0.198888
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.0245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5443 %
Double Excitation Contribution (+/-): 0.0734 % / 0.3822 %
||T1||/||T2|| : 14.7804
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 | | 0.412775 |
| 3 2 | 1 1 | 4 | | 0.412775 |
| 6 7 | 1 1 | 12 | | 0.572025 |
| 7 6 | 1 1 | 10 | | 0.572025 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 17 5 | (-) 109 | -0.015150 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | (-) 396 | 0.015150 |
| 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | -0.014942 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | -0.014942 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9980
Printed all single excitations greater than 0.199544
Printed all double excitations greater than 0.013501
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= 1.138923
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.604213 16.441471
2 1.154598 31.418215
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= 1.154598
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.603730 16.428319
2 1.153921 31.399780
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= 1.153921
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.603751 16.428888
2 1.153950 31.400570
Converged root to diff. -0.000029 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -197.915318857922813
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2963 %
Double Excitation Contribution (+/-): 0.0753 % / 99.6284 %
||T1||/||T2|| : 0.0545
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 | | 0.035151 |
| 6 7 | 2 1 | 13 | | 0.014297 |
| 7 6 | 1 1 | 10 | | -0.035151 |
| 7 6 | 2 1 | 11 | | -0.014297 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | -0.960735 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | 0.224439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.010887
Printed all double excitations greater than 0.199703
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.4006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2484 %
Double Excitation Contribution (+/-): 0.0905 % / 98.6612 %
||T1||/||T2|| : 0.1124
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 | | 0.071255 |
| 3 2 | 1 1 | 4 | | -0.071255 |
| 6 7 | 1 1 | 12 | | 0.028836 |
| 7 6 | 1 1 | 10 | | -0.028836 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | -0.218559 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | -0.954020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.022346
Printed all double excitations greater than 0.198748
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.603751
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.618684 16.835260
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.618684
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.618326 16.825520
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.618326
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.618335 16.825753
Converged root to diff. -0.000009 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -198.450933535035773
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3091 %
Double Excitation Contribution (+/-): 0.0753 % / 99.6156 %
||T1||/||T2|| : 0.0557
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | 0.036000 |
| 6 7 | 2 1 | 13 | | 0.014301 |
| 7 6 | 1 1 | 10 | | -0.036000 |
| 7 6 | 2 1 | 11 | | -0.014301 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | -0.957248 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | 0.237941 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.011120
Printed all double excitations greater than 0.199691
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 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= 1.298042
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7432772214 20.2256020447
2 1.0835189188 29.4840495971
3 1.1250246471 30.6134779192
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.325991386561611
@@ 5 2 -197.985749689153465
@@ 5 3 -197.944243960765164
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.2256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6599 %
Double Excitation Contribution : 4.3401 %
||T1||/||T2|| : 4.6948
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 | | 0.950094 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.143586 |
| 5 1 1 1 | 1 4 3 3 | 13 14 | 481 | 0.044424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.195612
Printed all double excitations greater than 0.041666
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.4840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4122 %
Double Excitation Contribution : 99.5878 %
||T1||/||T2|| : 0.0643
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 | | -0.039944 |
| 3 7 | 1 1 | 35 | | 0.039944 |
| 6 2 | 1 1 | 19 | | -0.019558 |
| 7 3 | 1 1 | 21 | | 0.019558 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | -0.694221 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.694221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.012841
Printed all double excitations greater than 0.199587
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.6135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.7978 %
Double Excitation Contribution : 93.2022 %
||T1||/||T2|| : 0.2701
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 | | -0.060004 |
| 3 7 | 1 1 | 35 | | -0.060004 |
| 5 1 | 1 2 | 7 | | 0.241317 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | -0.660432 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | -0.660432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.052145
Printed all double excitations greater than 0.193083
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= 1.125025
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.743899 20.242514
2 1.092989 29.741733
3 1.133199 30.835923
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= 1.133199
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.743871 20.241768
2 1.092562 29.730136
3 1.132832 30.825918
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= 1.132832
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.743873 20.241802
2 1.092582 29.730660
3 1.132848 30.826369
Converged root to diff. -0.000017 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -197.936420355588922
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.2418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6744 %
Double Excitation Contribution : 4.3256 %
||T1||/||T2|| : 4.7030
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 | | 0.950040 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.143279 |
| 5 1 1 1 | 1 4 3 3 | 13 14 | 481 | 0.044327 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.195627
Printed all double excitations greater than 0.041596
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.7307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4476 %
Double Excitation Contribution : 99.5524 %
||T1||/||T2|| : 0.0671
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 | | -0.041855 |
| 3 7 | 1 1 | 35 | | 0.041855 |
| 6 2 | 1 1 | 19 | | -0.020063 |
| 7 3 | 1 1 | 21 | | 0.020063 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | -0.693802 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.693802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.013381
Printed all double excitations greater than 0.199552
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.8264 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.0531 %
Double Excitation Contribution : 92.9469 %
||T1||/||T2|| : 0.2755
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 | | -0.061851 |
| 3 7 | 1 1 | 35 | | -0.061851 |
| 5 1 | 1 2 | 7 | | 0.245608 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | -0.659202 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | -0.659202 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.053115
Printed all double excitations greater than 0.192818
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= 1.092582
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.744010 20.245535
2 1.094662 29.787270
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= 1.094662
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.744003 20.245349
2 1.094556 29.784376
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= 1.094556
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.744003 20.245359
2 1.094561 29.784524
Converged root to diff. -0.000005 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -197.974707452735686
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.2454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6765 %
Double Excitation Contribution : 4.3235 %
||T1||/||T2|| : 4.7042
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 | | 0.950029 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.143231 |
| 5 1 1 1 | 1 4 3 3 | 13 14 | 481 | 0.044310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.195629
Printed all double excitations greater than 0.041586
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.7845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4544 %
Double Excitation Contribution : 99.5456 %
||T1||/||T2|| : 0.0676
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 | | -0.042209 |
| 3 7 | 1 1 | 35 | | 0.042209 |
| 6 2 | 1 1 | 19 | | -0.020162 |
| 7 3 | 1 1 | 21 | | 0.020162 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | -0.693716 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.693716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.013481
Printed all double excitations greater than 0.199545
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.744003
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.745090 20.274940
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.745090
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.745087 20.274858
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -198.324181245783990
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.2749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7037 %
Double Excitation Contribution : 4.2963 %
||T1||/||T2|| : 4.7197
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 | | 0.949940 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.142632 |
| 5 1 1 1 | 1 4 3 3 | 13 14 | 481 | 0.044125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.195657
Printed all double excitations greater than 0.041455
*******************************************************************************
--------------------------
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= 0.872284
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4860857529 13.2270661811
2 0.7653776872 20.8269863108
3 0.7692288018 20.9317804705
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.583182855013433
@@ 5 2 -198.303890920761745
@@ 5 3 -198.300039806137448
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4573 %
Double Excitation Contribution (+/-): 0.1085 % / 0.4342 %
||T1||/||T2|| : 13.5377
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 | | 0.986045 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 6 2 1 2 | 6 7 | (-) 222 | 0.017479 |
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.017134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.199457
Printed all double excitations greater than 0.014733
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.8270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4174 %
Double Excitation Contribution (+/-): 0.0775 % / 99.5050 %
||T1||/||T2|| : 0.0647
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 | | 0.037345 |
| 3 7 | 1 1 | 35 | | -0.037345 |
| 6 2 | 1 1 | 19 | | -0.021364 |
| 7 3 | 1 1 | 21 | | 0.021364 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | 0.698109 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.698109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.012922
Printed all double excitations greater than 0.199582
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.9318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7928 %
Double Excitation Contribution (+/-): 0.0760 % / 99.1313 %
||T1||/||T2|| : 0.0894
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | -0.040196 |
| 3 7 | 1 1 | 35 | | -0.040196 |
| 5 1 | 1 2 | 7 | | -0.035337 |
| 5 1 | 1 3 | 13 | | -0.046148 |
| 6 2 | 1 1 | 19 | | 0.019848 |
| 7 3 | 1 1 | 21 | | 0.019848 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | -0.696677 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.696677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.017807
Printed all double excitations greater than 0.199206
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.769229
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.486191 13.229942
2 0.767106 20.874017
3 0.770943 20.978430
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.770943
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.486190 13.229904
2 0.767078 20.873251
3 0.770915 20.977671
Converged root to diff. 0.000028 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -198.298353343899407
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2299 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4579 %
Double Excitation Contribution (+/-): 0.1084 % / 0.4337 %
||T1||/||T2|| : 13.5447
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 | | 0.986051 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 6 2 1 2 | 6 7 | (-) 222 | 0.017468 |
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.017117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.199457
Printed all double excitations greater than 0.014726
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.8733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4198 %
Double Excitation Contribution (+/-): 0.0775 % / 99.5028 %
||T1||/||T2|| : 0.0649
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 | | 0.037477 |
| 3 7 | 1 1 | 35 | | -0.037477 |
| 6 2 | 1 1 | 19 | | -0.021404 |
| 7 3 | 1 1 | 21 | | 0.021404 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | 0.698107 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.698107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.012958
Printed all double excitations greater than 0.199580
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.9777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7941 %
Double Excitation Contribution (+/-): 0.0759 % / 99.1300 %
||T1||/||T2|| : 0.0895
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 | | -0.040334 |
| 3 7 | 1 1 | 35 | | -0.040334 |
| 5 1 | 1 2 | 7 | | -0.035502 |
| 5 1 | 1 3 | 13 | | -0.045892 |
| 6 2 | 1 1 | 19 | | 0.019883 |
| 7 3 | 1 1 | 21 | | 0.019883 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | -0.696677 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.696677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.017822
Printed all double excitations greater than 0.199204
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= 0.767078
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.486193 13.229990
2 0.767141 20.874977
Converged root to diff. -0.000063 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.302127297275547
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2300 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4579 %
Double Excitation Contribution (+/-): 0.1084 % / 0.4337 %
||T1||/||T2|| : 13.5447
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 | | 0.986051 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 6 2 1 2 | 6 7 | (-) 222 | 0.017468 |
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.017117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.199457
Printed all double excitations greater than 0.014726
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.8750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4198 %
Double Excitation Contribution (+/-): 0.0775 % / 99.5028 %
||T1||/||T2|| : 0.0649
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 | | 0.037477 |
| 3 7 | 1 1 | 35 | | -0.037477 |
| 6 2 | 1 1 | 19 | | -0.021404 |
| 7 3 | 1 1 | 21 | | 0.021404 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | 0.698107 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.698107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.012958
Printed all double excitations greater than 0.199580
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.486193
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.486461 13.237279
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.486461
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.486461 13.237274
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 -198.582807730105088
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2373 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4593 %
Double Excitation Contribution (+/-): 0.1083 % / 0.4324 %
||T1||/||T2|| : 13.5625
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 | | 0.986063 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 6 2 1 2 | 6 7 | (-) 222 | 0.017434 |
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.017037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.199459
Printed all double excitations greater than 0.014707
*******************************************************************************
--------------------------
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= 1.501307
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5211649435 14.1816195134
2 1.0128850478 27.5620041963
3 1.4932051180 40.6321781712
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.548103664447353
@@ 6 2 -198.056383560107832
@@ 6 3 -197.576063489874997
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.0264 %
Double Excitation Contribution : 11.9736 %
||T1||/||T2|| : 2.7114
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 | | 0.931569 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.080514 |
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.296357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.187645
Printed all double excitations greater than 0.069206
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.5620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.1466 %
Double Excitation Contribution : 91.8534 %
||T1||/||T2|| : 0.2978
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 | | 0.058322 |
| 5 2 | 1 1 | 7 | | 0.271822 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | -0.926833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.057084
Printed all double excitations greater than 0.191680
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.6322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9658 %
Double Excitation Contribution : 10.0342 %
||T1||/||T2|| : 2.9943
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 | | 0.809250 |
| 1 6 | 2 1 | 19 | | -0.251276 |
| 5 2 | 2 1 | 8 | | -0.424178 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.067360 |
| 5 1 1 2 | 6 3 1 1 | 6 9 | 294 | 0.121951 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.168913 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.081831 |
| 4 5 7 5 | 1 2 1 2 | 23 27 | 1449 | -0.068177 |
| 7 5 2 7 | 1 1 1 1 | 4 18 | 2157 | -0.090814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.189701
Printed all double excitations greater than 0.063354
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= 1.493205
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.521179 14.181998
2 1.013109 27.568090
3 1.493229 40.632822
Converged root to diff. -0.000024 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -197.576039845721908
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.0349 %
Double Excitation Contribution : 11.9651 %
||T1||/||T2|| : 2.7125
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 | | 0.931613 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.080516 |
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.296217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.187654
Printed all double excitations greater than 0.069181
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.5681 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.1444 %
Double Excitation Contribution : 91.8556 %
||T1||/||T2|| : 0.2978
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 | | 0.058341 |
| 5 2 | 1 1 | 7 | | 0.271772 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | -0.926832 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.057077
Printed all double excitations greater than 0.191683
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.6328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9693 %
Double Excitation Contribution : 10.0307 %
||T1||/||T2|| : 2.9949
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 | | 0.809276 |
| 1 6 | 2 1 | 19 | | -0.251287 |
| 5 2 | 2 1 | 8 | | -0.424162 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.067341 |
| 5 1 1 2 | 6 3 1 1 | 6 9 | 294 | 0.121920 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.168880 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.081812 |
| 4 5 7 5 | 1 2 1 2 | 23 27 | 1449 | -0.068172 |
| 7 5 2 7 | 1 1 1 1 | 4 18 | 2157 | -0.090799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.189704
Printed all double excitations greater than 0.063343
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= 1.013109
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.521964 14.203368
2 1.024983 27.891210
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= 1.024983
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.521947 14.202899
2 1.024720 27.884041
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= 1.024720
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.521947 14.202909
2 1.024726 27.884202
Converged root to diff. -0.000006 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.044542991500862
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.4758 %
Double Excitation Contribution : 11.5242 %
||T1||/||T2|| : 2.7708
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 | | 0.933990 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.080215 |
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.289220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.188123
Printed all double excitations greater than 0.067895
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.8842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.0282 %
Double Excitation Contribution : 91.9718 %
||T1||/||T2|| : 0.2954
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 | | 0.059182 |
| 5 2 | 1 1 | 7 | | 0.268967 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | -0.926564 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.056668
Printed all double excitations greater than 0.191804
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.521947
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.522666 14.222476
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.522666
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.522666 14.222453
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -198.546603076028958
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8373 %
Double Excitation Contribution : 11.1627 %
||T1||/||T2|| : 2.8211
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 | | 0.935932 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.079950 |
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.283357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.188507
Printed all double excitations greater than 0.066821
*******************************************************************************
--------------------------
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= 1.445045
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4861060210 13.2276177035
2 0.9366264802 25.4869030143
3 1.4397758819 39.1782946991
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.583162586939750
@@ 6 2 -198.132642127700649
@@ 6 3 -197.629492725994822
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8362 %
Double Excitation Contribution (+/-): 0.1454 % / 2.0184 %
||T1||/||T2|| : 6.7242
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 | | 0.980599 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.116935 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.031352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.197824
Printed all double excitations greater than 0.029420
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.4869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.5992 %
Double Excitation Contribution (+/-): 1.3232 % / 83.0776 %
||T1||/||T2|| : 0.4299
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 | | 0.120579 |
| 5 2 | 1 1 | 7 | | 0.362274 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | -0.886051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.078992
Printed all double excitations greater than 0.183740
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.1783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5070 %
Double Excitation Contribution (+/-): 0.1866 % / 1.3065 %
||T1||/||T2|| : 8.1227
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 | | 0.827174 |
| 5 2 | 2 1 | 8 | | -0.523251 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 3 1 1 | 6 9 | (-) 294 | 0.039383 |
| 1 1 5 2 | 1 3 2 1 | 28 9 | (-) 316 | 0.052807 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.030458 |
| 2 1 5 1 | 1 5 1 2 | 14 10 | (-) 1049 | 0.029977 |
| 4 5 7 5 | 1 2 1 2 | 23 27 | (-) 1449 | 0.028422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.198501
Printed all double excitations greater than 0.024438
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= 1.439776
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.486109 13.227705
2 0.936783 25.491169
3 1.439779 39.178371
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -197.629489934583063
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2277 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8372 %
Double Excitation Contribution (+/-): 0.1454 % / 2.0173 %
||T1||/||T2|| : 6.7259
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 | | 0.980605 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.116891 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.031354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.197825
Printed all double excitations greater than 0.029413
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.4912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.5979 %
Double Excitation Contribution (+/-): 1.3234 % / 83.0787 %
||T1||/||T2|| : 0.4299
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 | | 0.120604 |
| 5 2 | 1 1 | 7 | | 0.362237 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | -0.886049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.078988
Printed all double excitations greater than 0.183741
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.1784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5070 %
Double Excitation Contribution (+/-): 0.1866 % / 1.3065 %
||T1||/||T2|| : 8.1227
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 | | 0.827174 |
| 5 2 | 2 1 | 8 | | -0.523251 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 3 1 1 | 6 9 | (-) 294 | 0.039382 |
| 1 1 5 2 | 1 3 2 1 | 28 9 | (-) 316 | 0.052807 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.030459 |
| 2 1 5 1 | 1 5 1 2 | 14 10 | (-) 1049 | 0.029977 |
| 4 5 7 5 | 1 2 1 2 | 23 27 | (-) 1449 | 0.028422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.198501
Printed all double excitations greater than 0.024438
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= 0.936783
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.486585 13.240643
2 0.949997 25.850725
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= 0.949997
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.486578 13.240460
2 0.949688 25.842320
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= 0.949688
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.486578 13.240461
2 0.949695 25.842513
Converged root to diff. -0.000007 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.119573685871075
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9242 %
Double Excitation Contribution (+/-): 0.1452 % / 1.9306 %
||T1||/||T2|| : 6.8683
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 | | 0.981091 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.113398 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.031170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.197913
Printed all double excitations greater than 0.028815
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.8425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.4830 %
Double Excitation Contribution (+/-): 1.3400 % / 83.1770 %
||T1||/||T2|| : 0.4280
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 | | 0.123132 |
| 5 2 | 1 1 | 7 | | 0.358801 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | -0.885618 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.078697
Printed all double excitations greater than 0.183866
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.486578
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.486972 13.251170
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.486972
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.486972 13.251175
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 -198.582296869758494
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2512 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9857 %
Double Excitation Contribution (+/-): 0.1452 % / 1.8691 %
||T1||/||T2|| : 6.9746
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 | | 0.981438 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.110862 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.031035 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.197975
Printed all double excitations greater than 0.028385
*******************************************************************************
--------------------------
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= 1.501307
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5211649435 14.1816195134
2 1.0128850478 27.5620041963
3 1.4932051180 40.6321781712
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.548103664447353
@@ 7 2 -198.056383560107804
@@ 7 3 -197.576063489874997
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.0264 %
Double Excitation Contribution : 11.9736 %
||T1||/||T2|| : 2.7114
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 | | 0.931569 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.080514 |
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.296357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.187645
Printed all double excitations greater than 0.069206
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.5620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.1466 %
Double Excitation Contribution : 91.8534 %
||T1||/||T2|| : 0.2978
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 | | 0.058322 |
| 5 3 | 1 1 | 8 | | 0.271822 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | -0.926833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.057084
Printed all double excitations greater than 0.191680
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.6322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9658 %
Double Excitation Contribution : 10.0342 %
||T1||/||T2|| : 2.9943
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 | | 0.809250 |
| 1 7 | 2 1 | 20 | | -0.251276 |
| 5 3 | 2 1 | 9 | | -0.424178 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.067360 |
| 5 1 1 3 | 1 2 2 1 | 7 9 | 295 | 0.121951 |
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.168913 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.081831 |
| 5 5 3 5 | 5 4 1 2 | 12 29 | 1783 | -0.068177 |
| 3 5 6 6 | 1 5 1 1 | 10 21 | 2202 | -0.090814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.189701
Printed all double excitations greater than 0.063354
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= 1.493205
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.521179 14.181998
2 1.013109 27.568090
3 1.493229 40.632822
Converged root to diff. -0.000024 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -197.576039845721908
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.0349 %
Double Excitation Contribution : 11.9651 %
||T1||/||T2|| : 2.7125
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 | | 0.931613 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.080516 |
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.296217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.187654
Printed all double excitations greater than 0.069181
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.5681 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.1444 %
Double Excitation Contribution : 91.8556 %
||T1||/||T2|| : 0.2978
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 | | 0.058341 |
| 5 3 | 1 1 | 8 | | 0.271772 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | -0.926832 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.057077
Printed all double excitations greater than 0.191683
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.6328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9693 %
Double Excitation Contribution : 10.0307 %
||T1||/||T2|| : 2.9949
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 | | 0.809276 |
| 1 7 | 2 1 | 20 | | -0.251287 |
| 5 3 | 2 1 | 9 | | -0.424162 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.067341 |
| 5 1 1 3 | 1 2 2 1 | 7 9 | 295 | 0.121920 |
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.168880 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.081812 |
| 5 5 3 5 | 5 4 1 2 | 12 29 | 1783 | -0.068172 |
| 3 5 6 6 | 1 5 1 1 | 10 21 | 2202 | -0.090799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.189704
Printed all double excitations greater than 0.063343
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= 1.013109
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.521964 14.203368
2 1.024983 27.891210
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= 1.024983
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.521947 14.202899
2 1.024720 27.884041
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= 1.024720
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.521947 14.202909
2 1.024726 27.884202
Converged root to diff. -0.000006 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.044542991500862
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.4758 %
Double Excitation Contribution : 11.5242 %
||T1||/||T2|| : 2.7708
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 | | 0.933990 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.080215 |
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.289220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.188123
Printed all double excitations greater than 0.067895
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.8842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.0282 %
Double Excitation Contribution : 91.9718 %
||T1||/||T2|| : 0.2954
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 | | 0.059182 |
| 5 3 | 1 1 | 8 | | 0.268967 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | -0.926564 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.056668
Printed all double excitations greater than 0.191804
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.521947
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.522666 14.222476
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.522666
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.522666 14.222453
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -198.546603076028958
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8373 %
Double Excitation Contribution : 11.1627 %
||T1||/||T2|| : 2.8211
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 | | 0.935932 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.079950 |
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.283357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.188507
Printed all double excitations greater than 0.066821
*******************************************************************************
--------------------------
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= 1.445045
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4861060210 13.2276177035
2 0.9366264802 25.4869030143
3 1.4397758819 39.1782946991
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.583162586939750
@@ 7 2 -198.132642127700649
@@ 7 3 -197.629492725994794
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8362 %
Double Excitation Contribution (+/-): 0.1454 % / 2.0184 %
||T1||/||T2|| : 6.7242
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 | | 0.980599 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.116935 |
| 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.031352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.197824
Printed all double excitations greater than 0.029420
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.4869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.5992 %
Double Excitation Contribution (+/-): 1.3232 % / 83.0776 %
||T1||/||T2|| : 0.4299
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 | | 0.120579 |
| 5 3 | 1 1 | 8 | | 0.362274 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | -0.886051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.078992
Printed all double excitations greater than 0.183740
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.1783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5070 %
Double Excitation Contribution (+/-): 0.1866 % / 1.3065 %
||T1||/||T2|| : 8.1227
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 | | 0.827174 |
| 5 3 | 2 1 | 9 | | -0.523251 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 1 2 2 1 | 7 9 | (-) 295 | 0.039383 |
| 1 1 5 3 | 2 2 2 1 | 29 9 | (-) 317 | 0.052807 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.030458 |
| 7 1 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.029977 |
| 5 5 3 5 | 5 4 1 2 | 12 29 | (-) 1783 | 0.028422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.198501
Printed all double excitations greater than 0.024438
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= 1.439776
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.486109 13.227705
2 0.936783 25.491169
3 1.439779 39.178371
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -197.629489934583063
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2277 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8372 %
Double Excitation Contribution (+/-): 0.1454 % / 2.0173 %
||T1||/||T2|| : 6.7259
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 | | 0.980605 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.116891 |
| 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.031354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.197825
Printed all double excitations greater than 0.029413
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.4912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.5979 %
Double Excitation Contribution (+/-): 1.3234 % / 83.0787 %
||T1||/||T2|| : 0.4299
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 | | 0.120604 |
| 5 3 | 1 1 | 8 | | 0.362237 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | -0.886049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.078988
Printed all double excitations greater than 0.183741
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.1784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5070 %
Double Excitation Contribution (+/-): 0.1866 % / 1.3065 %
||T1||/||T2|| : 8.1227
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 | | 0.827174 |
| 5 3 | 2 1 | 9 | | -0.523251 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 1 2 2 1 | 7 9 | (-) 295 | 0.039382 |
| 1 1 5 3 | 2 2 2 1 | 29 9 | (-) 317 | 0.052807 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.030459 |
| 7 1 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.029977 |
| 5 5 3 5 | 5 4 1 2 | 12 29 | (-) 1783 | 0.028422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.198501
Printed all double excitations greater than 0.024438
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= 0.936783
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.486585 13.240643
2 0.949997 25.850725
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= 0.949997
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.486578 13.240460
2 0.949688 25.842320
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= 0.949688
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.486578 13.240461
2 0.949695 25.842513
Converged root to diff. -0.000007 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.119573685871075
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9242 %
Double Excitation Contribution (+/-): 0.1452 % / 1.9306 %
||T1||/||T2|| : 6.8683
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 | | 0.981091 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.113398 |
| 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.031170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.197913
Printed all double excitations greater than 0.028815
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.8425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.4830 %
Double Excitation Contribution (+/-): 1.3400 % / 83.1770 %
||T1||/||T2|| : 0.4280
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 | | 0.123132 |
| 5 3 | 1 1 | 8 | | 0.358801 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | -0.885618 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.078697
Printed all double excitations greater than 0.183866
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.486578
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.486972 13.251170
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.486972
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.486972 13.251175
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 -198.582296869758494
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2512 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9857 %
Double Excitation Contribution (+/-): 0.1452 % / 1.8691 %
||T1||/||T2|| : 6.9746
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 | | 0.981438 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.110862 |
| 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.031035 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.197975
Printed all double excitations greater than 0.028385
*******************************************************************************
--------------------------
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= 1.383390
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7507682642 20.4294436892
2 1.0784765702 29.3468403138
3 1.3822178876 37.6120620016
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.318500343735366
@@ 8 2 -197.990792037687385
@@ 8 3 -197.687050720304427
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.4294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0977 %
Double Excitation Contribution : 99.9023 %
||T1||/||T2|| : 0.0313
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 | | -0.017790 |
| 3 6 | 1 1 | 10 | | 0.017790 |
| 6 3 | 1 1 | 6 | | 0.010741 |
| 7 2 | 1 1 | 4 | | -0.010741 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.699464 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.699464 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.006251
Printed all double excitations greater than 0.199902
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.3468 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3944 %
Double Excitation Contribution : 99.6056 %
||T1||/||T2|| : 0.0629
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 | | -0.038950 |
| 3 6 | 1 1 | 10 | | -0.038950 |
| 6 3 | 1 1 | 6 | | -0.019291 |
| 7 2 | 1 1 | 4 | | -0.019291 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.694444 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.694444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.012561
Printed all double excitations greater than 0.199605
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.6121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8259 %
Double Excitation Contribution : 3.1741 %
||T1||/||T2|| : 5.5231
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 | | -0.688354 |
| 3 6 | 1 1 | 10 | | 0.688354 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.068072 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | -0.068072 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | -0.046216 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | 0.046216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.196800
Printed all double excitations greater than 0.035632
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= 1.382218
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.750793 20.430110
2 1.078548 29.348777
3 1.382217 37.612041
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -197.687051509925794
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.4301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0977 %
Double Excitation Contribution : 99.9023 %
||T1||/||T2|| : 0.0313
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 | | -0.017791 |
| 3 6 | 1 1 | 10 | | 0.017791 |
| 6 3 | 1 1 | 6 | | 0.010741 |
| 7 2 | 1 1 | 4 | | -0.010741 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.699464 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.699464 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.006251
Printed all double excitations greater than 0.199902
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.3488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3944 %
Double Excitation Contribution : 99.6056 %
||T1||/||T2|| : 0.0629
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 | | -0.038950 |
| 3 6 | 1 1 | 10 | | -0.038950 |
| 6 3 | 1 1 | 6 | | -0.019291 |
| 7 2 | 1 1 | 4 | | -0.019291 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.694444 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.694444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.012561
Printed all double excitations greater than 0.199605
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.6120 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8259 %
Double Excitation Contribution : 3.1741 %
||T1||/||T2|| : 5.5231
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 | | -0.688354 |
| 3 6 | 1 1 | 10 | | 0.688354 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.068072 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | -0.068072 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | -0.046216 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | 0.046216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.196800
Printed all double excitations greater than 0.035632
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= 1.078548
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.756771 20.592780
2 1.095377 29.806712
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= 1.095377
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.756457 20.584238
2 1.094519 29.783384
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= 1.094519
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.756473 20.584675
2 1.094563 29.784580
Converged root to diff. -0.000044 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -197.974705413023116
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.5847 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1000 %
Double Excitation Contribution : 99.9000 %
||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 | | -0.018064 |
| 3 6 | 1 1 | 10 | | 0.018064 |
| 6 3 | 1 1 | 6 | | 0.010811 |
| 7 2 | 1 1 | 4 | | -0.010811 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.699475 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.699475 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.006324
Printed all double excitations greater than 0.199900
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.7846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4549 %
Double Excitation Contribution : 99.5451 %
||T1||/||T2|| : 0.0676
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 | | -0.042244 |
| 3 6 | 1 1 | 10 | | -0.042244 |
| 6 3 | 1 1 | 6 | | -0.020157 |
| 7 2 | 1 1 | 4 | | -0.020157 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.693718 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.693718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.013490
Printed all double excitations greater than 0.199545
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.756473
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.762425 20.746641
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.762425
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.762326 20.743951
Converged root to diff. 0.000099 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -198.306942425794745
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.7440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1023 %
Double Excitation Contribution : 99.8977 %
||T1||/||T2|| : 0.0320
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 | | -0.018332 |
| 3 6 | 1 1 | 10 | | 0.018332 |
| 6 3 | 1 1 | 6 | | 0.010888 |
| 7 2 | 1 1 | 4 | | -0.010888 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.699486 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.699486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.006397
Printed all double excitations greater than 0.199898
*******************************************************************************
--------------------------
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= 1.340558
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7566640746 20.5898768510
2 0.9865971617 26.8466744263
3 1.3390686249 36.4379108365
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.312604533342864
@@ 8 2 -198.082671446253670
@@ 8 3 -197.730199982980992
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.5899 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4028 %
Double Excitation Contribution (+/-): 0.0779 % / 99.5193 %
||T1||/||T2|| : 0.0636
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 | | -0.036491 |
| 3 6 | 1 1 | 10 | | -0.036491 |
| 6 3 | 1 1 | 6 | | 0.021164 |
| 7 2 | 1 1 | 4 | | 0.021164 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | -0.698131 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.698131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.012694
Printed all double excitations greater than 0.199597
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.8467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0359 %
Double Excitation Contribution (+/-): 0.0917 % / 98.8724 %
||T1||/||T2|| : 0.1023
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 | | -0.061027 |
| 3 6 | 1 1 | 10 | | 0.061027 |
| 6 3 | 1 1 | 6 | | -0.033886 |
| 7 2 | 1 1 | 4 | | 0.033886 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | -0.692248 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.692248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.020355
Printed all double excitations greater than 0.198961
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.4379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9938 %
Double Excitation Contribution (+/-): 0.2994 % / 0.7068 %
||T1||/||T2|| : 9.9189
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 | | 0.688505 |
| 3 6 | 1 1 | 10 | | 0.688505 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.032219 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.032219 |
| 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.026656 |
| 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.026656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.198991
Printed all double excitations greater than 0.020062
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= 1.339069
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.756694 20.590696
2 0.986688 26.849148
3 1.339067 36.437873
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -197.730201384201280
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.5907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4029 %
Double Excitation Contribution (+/-): 0.0779 % / 99.5192 %
||T1||/||T2|| : 0.0636
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 | | -0.036494 |
| 3 6 | 1 1 | 10 | | -0.036494 |
| 6 3 | 1 1 | 6 | | 0.021164 |
| 7 2 | 1 1 | 4 | | 0.021164 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | -0.698131 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.698131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.012695
Printed all double excitations greater than 0.199597
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.8491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0359 %
Double Excitation Contribution (+/-): 0.0917 % / 98.8724 %
||T1||/||T2|| : 0.1023
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 | | -0.061027 |
| 3 6 | 1 1 | 10 | | 0.061027 |
| 6 3 | 1 1 | 6 | | -0.033886 |
| 7 2 | 1 1 | 4 | | 0.033886 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | -0.692248 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.692248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.020355
Printed all double excitations greater than 0.198961
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.4379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9938 %
Double Excitation Contribution (+/-): 0.2994 % / 0.7068 %
||T1||/||T2|| : 9.9189
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 | | 0.688505 |
| 3 6 | 1 1 | 10 | | 0.688505 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.032219 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.032219 |
| 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.026656 |
| 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.026656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.198991
Printed all double excitations greater than 0.020062
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= 0.986688
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.763383 20.772715
2 1.006308 27.383043
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= 1.006308
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.763032 20.763165
2 1.005318 27.356082
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= 1.005318
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.763050 20.763646
2 1.005367 27.357435
Converged root to diff. -0.000050 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.063901340220923
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.7636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4135 %
Double Excitation Contribution (+/-): 0.0776 % / 99.5089 %
||T1||/||T2|| : 0.0644
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 | | -0.037115 |
| 3 6 | 1 1 | 10 | | -0.037115 |
| 6 3 | 1 1 | 6 | | 0.021312 |
| 7 2 | 1 1 | 4 | | 0.021312 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | -0.698117 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.698117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.012860
Printed all double excitations greater than 0.199586
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.3574 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1947 %
Double Excitation Contribution (+/-): 0.0920 % / 98.7132 %
||T1||/||T2|| : 0.1100
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 | | -0.066336 |
| 3 6 | 1 1 | 10 | | 0.066336 |
| 6 3 | 1 1 | 6 | | -0.035534 |
| 7 2 | 1 1 | 4 | | 0.035534 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | -0.691097 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.691097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.021861
Printed all double excitations greater than 0.198802
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.763050
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.767210 20.876834
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.767210
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.767141 20.874980
Converged root to diff. 0.000068 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -198.302127201001667
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.8750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4203 %
Double Excitation Contribution (+/-): 0.0775 % / 99.5023 %
||T1||/||T2|| : 0.0650
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 | | -0.037502 |
| 3 6 | 1 1 | 10 | | -0.037502 |
| 6 3 | 1 1 | 6 | | 0.021413 |
| 7 2 | 1 1 | 4 | | 0.021413 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | -0.698107 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.698107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.012965
Printed all double excitations greater than 0.199579
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -198.6712747822
Total MP2 energy: -199.0557965770
Total CC2 energy: -199.0585374354
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 1.1340620 | 30.85940 | 248897.830 | 94.80 |
| ^1Ag | 2 | 1.5489235 | 42.14835 | 339949.416 | 97.92 |
| ^1Ag | 3 | 1.6028655 | 43.61619 | 351788.314 | 93.31 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 1.0341957 | 28.14190 | 226979.711 | 99.08 |
| ^3Ag | 2 | 1.4003028 | 38.10418 | 307330.946 | 99.79 |
| ^3Ag | 3 | 1.4805245 | 40.28712 | 324937.567 | 99.68 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.3179600 | 8.65213 | 69784.161 | 97.25 |
| ^1B3u | 2 | 1.3376833 | 36.40021 | 293587.545 | 95.79 |
| ^1B3u | 3 | 1.6800935 | 45.71767 | 368737.904 | 97.67 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.2574942 | 7.00677 | 56513.434 | 99.18 |
| ^3B3u | 2 | 1.3093202 | 35.62841 | 287362.557 | 98.64 |
| ^3B3u | 3 | 1.6548437 | 45.03059 | 363196.216 | 99.21 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.3179600 | 8.65213 | 69784.161 | 97.25 |
| ^1B2u | 2 | 1.3376833 | 36.40021 | 293587.545 | 95.79 |
| ^1B2u | 3 | 1.6800935 | 45.71767 | 368737.904 | 97.67 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.2574942 | 7.00677 | 56513.434 | 99.18 |
| ^3B2u | 2 | 1.3093202 | 35.62841 | 287362.557 | 98.64 |
| ^3B2u | 3 | 1.6548437 | 45.03059 | 363196.216 | 99.21 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.5363008 | 41.80487 | 337179.040 | 98.53 |
| ^1B1g | 2 | 1.5489237 | 42.14836 | 339949.453 | 97.49 |
| ^1B1g | 3 | 1.6250886 | 44.22091 | 356665.727 | 94.08 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.4805248 | 40.28713 | 324937.628 | 99.68 |
| ^3B1g | 2 | 1.5360461 | 41.79794 | 337123.149 | 99.30 |
| ^3B1g | 3 | 1.6147701 | 43.94013 | 354401.061 | 97.12 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.7564155 | 20.58311 | 166014.013 | 97.34 |
| ^1B1u | 2 | 1.3873065 | 37.75053 | 304478.570 | 97.15 |
| ^1B1u | 3 | 1.4577011 | 39.66606 | 319928.405 | 94.39 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.4943705 | 13.45251 | 108501.791 | 99.57 |
| ^3B1u | 2 | 1.2701732 | 34.56317 | 278770.784 | 99.35 |
| ^3B1u | 3 | 1.3390894 | 36.43848 | 293896.141 | 99.09 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.5439721 | 14.80223 | 119388.069 | 96.05 |
| ^1B2g | 2 | 1.5104448 | 41.10130 | 331504.323 | 97.74 |
| ^1B2g | 3 | 1.5890788 | 43.24103 | 348762.482 | 92.36 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.4962746 | 13.50432 | 108919.679 | 99.00 |
| ^3B2g | 2 | 1.4554431 | 39.60462 | 319432.825 | 99.37 |
| ^3B2g | 3 | 1.5809269 | 43.01921 | 346973.353 | 97.51 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.5439721 | 14.80223 | 119388.069 | 96.05 |
| ^1B3g | 2 | 1.5104448 | 41.10130 | 331504.323 | 97.74 |
| ^1B3g | 3 | 1.5890788 | 43.24103 | 348762.482 | 92.36 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.4962746 | 13.50432 | 108919.679 | 99.00 |
| ^3B3g | 2 | 1.4554431 | 39.60462 | 319432.825 | 99.37 |
| ^3B3g | 3 | 1.5809269 | 43.01921 | 346973.353 | 97.51 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 1.3798667 | 37.54808 | 302845.723 | 97.33 |
| ^1Au | 2 | 1.3873066 | 37.75053 | 304478.592 | 97.15 |
| ^1Au | 3 | 1.7809733 | 48.46275 | 390878.453 | 94.78 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 1.3390896 | 36.43848 | 293896.199 | 99.09 |
| ^3Au | 2 | 1.3801412 | 37.55555 | 302905.989 | 98.88 |
| ^3Au | 3 | 1.7580394 | 47.83869 | 385845.057 | 97.69 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -197.9244754669
2 ^1Ag -197.5096139139
3 ^1Ag -197.4556719253
1 ^3Ag -198.0243417674
2 ^3Ag -197.6582345991
3 ^3Ag -197.5780129300
1 ^1B3u -198.7405773988
2 ^1B3u -197.7208541429
3 ^1B3u -197.3784439106
1 ^3B3u -198.8010432808
2 ^3B3u -197.7492172735
3 ^3B3u -197.4036936972
1 ^1B2u -198.7405773988
2 ^1B2u -197.7208541429
3 ^1B2u -197.3784439106
1 ^3B2u -198.8010432808
2 ^3B2u -197.7492172735
3 ^3B2u -197.4036936972
1 ^1B1g -197.5222366756
2 ^1B1g -197.5096137429
3 ^1B1g -197.4334487970
1 ^3B1g -197.5780126514
2 ^3B1g -197.5224913309
3 ^3B1g -197.4437673726
1 ^1B1u -198.3021219281
2 ^1B1u -197.6712309787
3 ^1B1u -197.6008363506
1 ^3B1u -198.5641668947
2 ^3B1u -197.7883642732
3 ^3B1u -197.7194480758
1 ^1B2g -198.5145653638
2 ^1B2g -197.5480925892
3 ^1B2g -197.4694586301
1 ^3B2g -198.5622628595
2 ^3B2g -197.6030943812
3 ^3B2g -197.4776105025
1 ^1B3g -198.5145653638
2 ^1B3g -197.5480925892
3 ^1B3g -197.4694586301
1 ^3B3g -198.5622628595
2 ^3B3g -197.6030943812
3 ^3B3g -197.4776105025
1 ^1Au -197.6786707801
2 ^1Au -197.6712308807
3 ^1Au -197.2775641461
1 ^3Au -197.7194478095
2 ^3Au -197.6783961887
3 ^3Au -197.3004979861
Total SCF energy: -198.6712747822
Total RSTAR energy: -199.0585374354
Total CCSD energy: -199.0631340935
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.7660148 | 20.84432 | 168120.818 | 0.21 |
| ^1Ag | 2 | 0.7763141 | 21.12458 | 170381.243 | 2.33 |
| ^1Ag | 3 | 1.0926177 | 29.73164 | 239801.869 | 86.40 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 1.0243436 | 27.87381 | 224817.436 | 98.78 |
| ^3Ag | 2 | 1.3926829 | 37.89683 | 305658.553 | 99.67 |
| ^3Ag | 3 | 1.4740897 | 40.11202 | 323525.287 | 99.59 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.3154547 | 8.58396 | 69234.308 | 96.14 |
| ^1B3u | 2 | 1.3089795 | 35.61914 | 287287.783 | 37.81 |
| ^1B3u | 3 | 1.3447162 | 36.59159 | 295131.092 | 69.32 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.2545917 | 6.92779 | 55876.413 | 99.02 |
| ^3B3u | 2 | 1.2748461 | 34.69033 | 279796.369 | 56.55 |
| ^3B3u | 3 | 1.3093524 | 35.62929 | 287369.627 | 94.99 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.3154547 | 8.58396 | 69234.308 | 96.14 |
| ^1B2u | 2 | 1.3089795 | 35.61914 | 287287.783 | 37.81 |
| ^1B2u | 3 | 1.3447162 | 36.59159 | 295131.092 | 69.32 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.2545917 | 6.92779 | 55876.413 | 99.02 |
| ^3B2u | 2 | 1.2748461 | 34.69033 | 279796.369 | 56.55 |
| ^3B2u | 3 | 1.3093524 | 35.62929 | 287369.627 | 94.99 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.7660146 | 20.84432 | 168120.762 | 0.11 |
| ^1B1g | 2 | 1.4089546 | 38.33960 | 309229.786 | 2.73 |
| ^1B1g | 3 | 1.5323595 | 41.69762 | 336314.024 | 98.47 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.7435548 | 20.23315 | 163191.410 | 0.44 |
| ^3B1g | 2 | 1.3365746 | 36.37004 | 293344.208 | 5.89 |
| ^3B1g | 3 | 1.4740885 | 40.11199 | 323525.035 | 99.59 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.7533150 | 20.49874 | 165333.529 | 96.12 |
| ^1B1u | 2 | 1.2977201 | 35.31276 | 284816.641 | 5.49 |
| ^1B1u | 3 | 1.2980424 | 35.32153 | 284887.384 | 20.88 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.4871239 | 13.25532 | 106911.337 | 99.49 |
| ^3B1u | 2 | 0.8690743 | 23.64871 | 190739.759 | 0.60 |
| ^3B1u | 3 | 0.8722843 | 23.73606 | 191444.284 | 1.03 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.5281181 | 14.37082 | 115908.515 | 91.74 |
| ^1B2g | 2 | 1.1396636 | 31.01182 | 250127.252 | 6.68 |
| ^1B2g | 3 | 1.5013065 | 40.85263 | 329498.691 | 94.90 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.4893582 | 13.31611 | 107401.703 | 98.48 |
| ^3B2g | 2 | 1.0697918 | 29.11051 | 234792.150 | 13.75 |
| ^3B2g | 3 | 1.4450450 | 39.32168 | 317150.722 | 98.91 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.5281181 | 14.37082 | 115908.515 | 91.74 |
| ^1B3g | 2 | 1.1396636 | 31.01182 | 250127.252 | 6.68 |
| ^1B3g | 3 | 1.5013065 | 40.85263 | 329498.691 | 94.90 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.4893582 | 13.31611 | 107401.703 | 98.48 |
| ^3B3g | 2 | 1.0697918 | 29.11051 | 234792.150 | 13.75 |
| ^3B3g | 3 | 1.4450450 | 39.32168 | 317150.722 | 98.91 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.8647115 | 23.53000 | 189782.227 | 0.14 |
| ^1Au | 2 | 1.2977201 | 35.31276 | 284816.641 | 5.49 |
| ^1Au | 3 | 1.3833904 | 37.64397 | 303619.103 | 97.27 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.8690743 | 23.64871 | 190739.753 | 0.60 |
| ^3Au | 2 | 1.2100549 | 32.92727 | 265576.341 | 7.21 |
| ^3Au | 3 | 1.3405576 | 36.47843 | 294218.375 | 99.15 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.2971192774
2 ^1Ag -198.2868200206
3 ^1Ag -197.9705163762
1 ^3Ag -198.0387904762
2 ^3Ag -197.6704512414
3 ^3Ag -197.5890444096
1 ^1B3u -198.7476793737
2 ^1B3u -197.7541546268
3 ^1B3u -197.7184178822
1 ^3B3u -198.8085424197
2 ^3B3u -197.7882880232
3 ^3B3u -197.7537817213
1 ^1B2u -198.7476793737
2 ^1B2u -197.7541546268
3 ^1B2u -197.7184178822
1 ^3B2u -198.8085424197
2 ^3B2u -197.7882880232
3 ^3B2u -197.7537817213
1 ^1B1g -198.2971195321
2 ^1B1g -197.6541795074
3 ^1B1g -197.5307746336
1 ^3B1g -198.3195793127
2 ^3B1g -197.7265595228
3 ^3B1g -197.5890455588
1 ^1B1u -198.3098191013
2 ^1B1u -197.7654139807
3 ^1B1u -197.7650916499
1 ^3B1u -198.5760101974
2 ^3B1u -198.1940597995
3 ^3B1u -198.1908497462
1 ^1B2g -198.5350160363
2 ^1B2g -197.9234704688
3 ^1B2g -197.5618275785
1 ^3B2g -198.5737759220
2 ^3B2g -197.9933423339
3 ^3B2g -197.6180890631
1 ^1B3g -198.5350160363
2 ^1B3g -197.9234704688
3 ^1B3g -197.5618275785
1 ^3B3g -198.5737759220
2 ^3B3g -197.9933423339
3 ^3B3g -197.6180890631
1 ^1Au -198.1984226348
2 ^1Au -197.7654139807
3 ^1Au -197.6797436586
1 ^3Au -198.1940598254
2 ^3Au -197.8530792366
3 ^3Au -197.7225765289
Total SCF energy: -198.6712747822
Total RSTAR energy: -199.0631340935
Total CC3 energy: -199.0692686079
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.6472319 | 17.61208 | 142050.989 | 0.16 |
| ^1Ag | 2 | 0.6645919 | 18.08447 | 145861.070 | 1.43 |
| ^1Ag | 3 | 1.0631298 | 28.92923 | 233330.019 | 76.94 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 1.0238158 | 27.85945 | 224701.593 | 98.65 |
| ^3Ag | 2 | 1.3901920 | 37.82905 | 305111.872 | 99.62 |
| ^3Ag | 3 | 1.4708720 | 40.02446 | 322819.088 | 99.54 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.3146263 | 8.56142 | 69052.488 | 95.57 |
| ^1B3u | 2 | 1.2003080 | 32.66204 | 263437.158 | 2.80 |
| ^1B3u | 3 | 1.3317220 | 36.23800 | 292279.182 | 91.02 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.2545898 | 6.92774 | 55875.999 | 98.91 |
| ^3B3u | 2 | 1.1627402 | 31.63977 | 255191.972 | 5.86 |
| ^3B3u | 3 | 1.3005963 | 35.39103 | 285447.890 | 97.24 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.3146263 | 8.56142 | 69052.488 | 95.57 |
| ^1B2u | 2 | 1.2003080 | 32.66204 | 263437.158 | 2.80 |
| ^1B2u | 3 | 1.3317220 | 36.23800 | 292279.182 | 91.02 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.2545898 | 6.92774 | 55875.999 | 98.91 |
| ^3B2u | 2 | 1.1627402 | 31.63977 | 255191.972 | 5.86 |
| ^3B2u | 3 | 1.3005963 | 35.39103 | 285447.890 | 97.24 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.6472315 | 17.61206 | 142050.886 | 0.08 |
| ^1B1g | 2 | 1.2210267 | 33.22583 | 267984.374 | 0.42 |
| ^1B1g | 3 | 1.5295427 | 41.62097 | 335695.813 | 98.36 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.6183351 | 16.82575 | 135708.861 | 0.31 |
| ^3B1g | 2 | 1.1539497 | 31.40057 | 253262.694 | 1.25 |
| ^3B1g | 3 | 1.4708720 | 40.02446 | 322819.089 | 99.54 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.7450874 | 20.27486 | 163527.773 | 95.70 |
| ^1B1u | 2 | 1.0945612 | 29.78452 | 240228.404 | 0.45 |
| ^1B1u | 3 | 1.1328483 | 30.82637 | 248631.450 | 7.05 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.4864609 | 13.23727 | 106765.821 | 99.46 |
| ^3B1u | 2 | 0.7671413 | 20.87498 | 168368.055 | 0.42 |
| ^3B1u | 3 | 0.7709153 | 20.97767 | 169196.342 | 0.79 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.5226655 | 14.22245 | 114711.824 | 88.84 |
| ^1B2g | 2 | 1.0247256 | 27.88420 | 224901.275 | 8.03 |
| ^1B2g | 3 | 1.4932288 | 40.63282 | 327725.829 | 89.97 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.4869717 | 13.25118 | 106877.942 | 97.99 |
| ^3B2g | 2 | 0.9496949 | 25.84251 | 208433.941 | 15.48 |
| ^3B2g | 3 | 1.4397787 | 39.17837 | 315994.891 | 98.51 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.5226655 | 14.22245 | 114711.824 | 88.84 |
| ^1B3g | 2 | 1.0247256 | 27.88420 | 224901.275 | 8.03 |
| ^1B3g | 3 | 1.4932288 | 40.63282 | 327725.829 | 89.97 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.4869717 | 13.25118 | 106877.942 | 97.99 |
| ^3B3g | 2 | 0.9496949 | 25.84251 | 208433.941 | 15.48 |
| ^3B3g | 3 | 1.4397787 | 39.17837 | 315994.891 | 98.51 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.7623262 | 20.74395 | 167311.256 | 0.10 |
| ^1Au | 2 | 1.0945632 | 29.78458 | 240228.851 | 0.45 |
| ^1Au | 3 | 1.3822171 | 37.61204 | 303361.585 | 96.83 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.7671414 | 20.87498 | 168368.076 | 0.42 |
| ^3Au | 2 | 1.0053673 | 27.35743 | 220652.608 | 1.19 |
| ^3Au | 3 | 1.3390672 | 36.43787 | 293891.283 | 98.99 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.4220366715
2 ^1Ag -198.4046766683
3 ^1Ag -198.0061388056
1 ^3Ag -198.0454528089
2 ^3Ag -197.6790766175
3 ^3Ag -197.5983966037
1 ^1B3u -198.7546423190
2 ^1B3u -197.8689605875
3 ^1B3u -197.7375466551
1 ^3B3u -198.8146788196
2 ^3B3u -197.9065284189
3 ^3B3u -197.7686723102
1 ^1B2u -198.7546423190
2 ^1B2u -197.8689605875
3 ^1B2u -197.7375466551
1 ^3B2u -198.8146788196
2 ^3B2u -197.9065284189
3 ^3B2u -197.7686723102
1 ^1B1g -198.4220371429
2 ^1B1g -197.8482419483
3 ^1B1g -197.5397259263
1 ^3B1g -198.4509335350
2 ^3B1g -197.9153188579
3 ^3B1g -197.5983965978
1 ^1B1u -198.3241812458
2 ^1B1u -197.9747074527
3 ^1B1u -197.9364203556
1 ^3B1u -198.5828077301
2 ^3B1u -198.3021272973
3 ^3B1u -198.2983533439
1 ^1B2g -198.5466030760
2 ^1B2g -198.0445429915
3 ^1B2g -197.5760398457
1 ^3B2g -198.5822968698
2 ^3B2g -198.1195736859
3 ^3B2g -197.6294899346
1 ^1B3g -198.5466030760
2 ^1B3g -198.0445429915
3 ^1B3g -197.5760398457
1 ^3B3g -198.5822968698
2 ^3B3g -198.1195736859
3 ^3B3g -197.6294899346
1 ^1Au -198.3069424258
2 ^1Au -197.9747054130
3 ^1Au -197.6870515099
1 ^3Au -198.3021272010
2 ^3Au -198.0639013402
3 ^3Au -197.7302013842
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1951.838 341.672
Date and time (Linux) : Wed Oct 9 09:52:36 2019
Host name : nazare020.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 32 minutes 32 seconds
Total wall time used in DALTON: 5 minutes 42 seconds
Date and time (Linux) : Wed Oct 9 09:52:36 2019
Host name : nazare020.cluster
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