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BSE-PES/Data/diatomics/F2/DZ/f2_f2-21.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 09:45:54 2019
Host name : nazare014.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 2.100
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: N2/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 2
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-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 1.05000000 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 1.0500000000
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.0500000000
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: 1.111272 0.000000
Max interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr)
between atoms 2 and 1, "F _2" and "F _1".
Min YX interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F _2 F _1 1.111272
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 11.730809 0.000000 1.000000 0.000000
IC 11.730809 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 43081.34 MHz ( 1.437039 cm-1)
@ Nuclear repulsion energy : 38.571428571429 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
-26.394480 -1.977495 -0.759745
Huckel EHT eigenvalues for symmetry : 2
-0.851305
Huckel EHT eigenvalues for symmetry : 3
-0.851305
Huckel EHT eigenvalues for symmetry : 5
-26.395641 -1.375592 -0.467446
Huckel EHT eigenvalues for symmetry : 6
-0.608695
Huckel EHT eigenvalues for symmetry : 7
-0.608695
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 09:45:54 2019
Host name : nazare014.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 -198.345775398 2.97D+00 -1.98D+02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.997983
@ MULPOP F _1 0.00; F _2 0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -198.593855092 5.66D-01 -2.48D-01 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.990561
@ MULPOP F _1 -0.00; F _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -198.606867863 1.51D-01 -1.30D-02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.995643
@ MULPOP F _1 -0.00; F _2 -0.00;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -198.607902410 3.52D-02 -1.03D-03 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.993991
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 5 -198.607965693 4.13D-03 -6.33D-05 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.994260
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 6 -198.607966585 4.88D-04 -8.92D-07 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.994234
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 7 -198.607966601 4.32D-05 -1.64D-08 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.994235
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 8 -198.607966601 3.69D-06 -1.25D-10 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.994235
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -198.607966601 3.54D-07 -8.53D-13 3 1 1 0 2 1 1 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -198.607966601277 3.54D-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 -26.39129767 -2.01751179 -0.87125991 1.46527936 1.54039766
3.73433228 3.95380405 7.51427490
2 B3u -0.90977796 1.35089627 3.29594813
3 B2u -0.90977796 1.35089627 3.29594813
4 B1g 3.73433228
5 B1u -26.39066733 -1.39238481 0.46100683 1.30806714 2.34323770
4.03152499 5.55298843 8.32857586
6 B2g -0.57502446 1.49075711 4.76399731
7 B3g -0.57502446 1.49075711 4.76399731
8 Au 4.03152499
E(LUMO) : 0.46100683 au (symmetry 5)
- E(HOMO) : -0.57502446 au (symmetry 6)
------------------------------------------
gap : 1.03603129 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.023 0.006
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -198.607966601277
@ Nuclear repulsion: 38.571428571429
@ Electronic energy: -237.179395172706
@ Final gradient norm: 0.000000354140
Date and time (Linux) : Wed Oct 9 09:45:54 2019
Host name : nazare014.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 0.7076 -0.0013 -0.0078 -0.1376 -0.3628 -0.0000 0.1356
2 F :s 0.0035 0.6418 0.2106 -0.6743 -1.5101 -0.0000 0.6631
3 F :s -0.0010 -0.0926 0.1489 1.0093 1.7745 0.0000 -0.5306
4 F :pz -0.0017 -0.2219 0.6752 -0.8090 0.3169 0.0000 -0.4489
5 F :pz 0.0013 0.0596 -0.0633 1.1043 -0.4784 -0.0000 0.4503
6 F :dxx -0.0005 -0.0032 0.0034 -0.0527 -0.0608 0.3489 0.1847
7 F :dyy -0.0005 -0.0032 0.0034 -0.0527 -0.0608 -0.3489 0.1847
8 F :dzz -0.0007 0.0188 -0.0257 0.0050 -0.1703 0.0000 -0.3646
Orbital 8
1 F :s 0.3641
2 F :s 2.7778
3 F :s -0.8661
5 F :pz -0.0516
6 F :dxx -0.5950
7 F :dyy -0.5950
8 F :dzz -0.4879
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3
1 F :px 0.6747 -0.9569 0.0799
2 F :px -0.0359 1.0633 0.0065
3 F :dxz -0.0266 0.0239 0.6569
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3
1 F :py 0.6747 -0.9569 0.0799
2 F :py -0.0359 1.0633 0.0065
3 F :dyz -0.0266 0.0239 0.6569
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1
1 F :dxy 0.6978
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7075 0.0019 0.0096 0.0023 0.5836 -0.0000 -0.2073
2 F :s 0.0029 0.7150 -0.3473 -0.0918 2.2597 -0.0000 -0.5282
3 F :s -0.0022 0.0690 -0.7634 -0.7933 -4.6081 0.0000 2.1061
4 F :pz -0.0016 0.1666 0.6727 -0.9557 -0.0839 -0.0000 -0.3223
5 F :pz 0.0018 -0.0448 0.6899 1.7499 1.5650 -0.0000 -0.9025
6 F :dxx -0.0004 0.0016 -0.0012 0.0038 0.0945 -0.3584 -0.3191
7 F :dyy -0.0004 0.0016 -0.0012 0.0038 0.0945 0.3584 -0.3191
8 F :dzz -0.0004 -0.0066 0.0126 -0.0464 0.1177 -0.0000 0.5026
Orbital 8
1 F :s 0.3024
2 F :s 2.6083
3 F :s 0.2481
4 F :pz 0.1550
5 F :pz -0.5659
6 F :dxx -0.6038
7 F :dyy -0.6038
8 F :dzz -0.6913
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3
1 F :px 0.7638 -0.9064 0.0416
2 F :px 0.0447 1.4425 -0.2504
3 F :dxz 0.0017 0.0172 0.7910
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3
1 F :py 0.7638 -0.9064 0.0416
2 F :py 0.0447 1.4425 -0.2504
3 F :dyz 0.0017 0.0172 0.7910
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1
1 F :dxy 0.7168
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 09:45:54 2019
Host name : nazare014.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 : -198.9808821881171070
Iter. 1: Coupled cluster CC2 energy : -198.9808629037379433
Iter. 2: Coupled cluster CC2 energy : -198.9825270123525343
Iter. 3: Coupled cluster CC2 energy : -198.9826424808886713
Iter. 4: Coupled cluster CC2 energy : -198.9826382667469318
Iter. 5: Coupled cluster CC2 energy : -198.9826377618573758
Iter. 6: Coupled cluster CC2 energy : -198.9826382555348800
Iter. 7: Coupled cluster CC2 energy : -198.9826382411273755
Iter. 8: Coupled cluster CC2 energy : -198.9826382425841302
CC2 energy converged to within 0.10D-07 is -198.982638242584
Final 2-norm of the CC vector function: 4.60988680D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.6079666013
Total MP2 energy: -198.9808821881
Total CC2 energy: -198.9826382426
+--------------------------------------------+
! 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. 32
Start vector guessed from diagonal
... selected element no. 34
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.2459307495 33.9035003237
2 1.5214141071 41.3997838094
3 1.6117817741 43.8588131175
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.736707493083998
@@ 1 2 -197.461224135532774
@@ 1 3 -197.370856468489336
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 33.9035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8299 %
Double Excitation Contribution : 4.1701 %
||T1||/||T2|| : 4.7938
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 | | 0.966278 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 13 7 | 1358 | 0.041069 |
| 5 5 1 1 | 1 1 3 3 | 13 13 | 1364 | 0.095831 |
| 5 5 1 1 | 2 1 3 3 | 14 13 | 1377 | -0.051684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.195786
Printed all double excitations greater than 0.040841
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 41.3998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0786 %
Double Excitation Contribution : 1.9214 %
||T1||/||T2|| : 7.1445
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 | | 0.684607 |
| 7 7 | 1 1 | 34 | | -0.684607 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1457 | 0.038642 |
| 7 5 3 1 | 1 1 1 3 | 21 13 | 1496 | -0.038642 |
| 2 5 6 1 | 1 1 1 3 | 33 13 | 1814 | -0.031604 |
| 3 5 7 1 | 1 1 1 3 | 35 13 | 1881 | 0.031604 |
| 3 6 7 2 | 1 1 1 1 | 35 19 | 1887 | -0.030683 |
| 2 7 6 3 | 1 1 1 1 | 33 21 | 1822 | 0.030683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.198069
Printed all double excitations greater than 0.027723
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 43.8588 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3395 %
Double Excitation Contribution : 4.6605 %
||T1||/||T2|| : 4.5229
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 | | -0.329175 |
| 3 3 | 1 1 | 18 | | -0.329175 |
| 6 6 | 1 1 | 32 | | 0.593860 |
| 7 7 | 1 1 | 34 | | 0.593860 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1457 | 0.060947 |
| 7 5 3 1 | 1 1 1 3 | 21 13 | 1496 | 0.060947 |
| 2 5 6 1 | 1 1 1 3 | 33 13 | 1814 | -0.069180 |
| 3 5 7 1 | 1 1 1 3 | 35 13 | 1881 | -0.069180 |
| 3 2 7 6 | 1 1 1 1 | 35 33 | 1901 | 0.071576 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.195284
Printed all double excitations greater than 0.043176
--------------------------
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. 32
Start vector guessed from diagonal
... selected element no. 34
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1501406388 31.2969188182
2 1.3922552452 37.8851923954
3 1.4614321993 39.7675930733
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.832497603773390
@@ 1 2 -197.590382997386513
@@ 1 3 -197.521206043235964
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.2969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1483 %
Double Excitation Contribution (+/-): 0.2132 % / 0.6385 %
||T1||/||T2|| : 10.7895
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 | | 0.970219 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.027263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.199146
Printed all double excitations greater than 0.018457
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.8852 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6838 %
Double Excitation Contribution (+/-): 0.1181 % / 0.1981 %
||T1||/||T2|| : 17.7560
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 | | 0.325571 |
| 3 3 | 1 1 | 18 | | 0.325571 |
| 6 6 | 1 1 | 32 | | 0.601027 |
| 7 7 | 1 1 | 34 | | 0.601027 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1457 | 0.011976 |
| 7 5 3 1 | 1 1 1 3 | 21 13 | (+) 1496 | 0.011976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.199684
Printed all double excitations greater than 0.011246
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.7676 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5392 %
Double Excitation Contribution (+/-): 0.1504 % / 0.3104 %
||T1||/||T2|| : 14.6972
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 | | -0.268766 |
| 3 3 | 1 1 | 18 | | 0.268766 |
| 6 6 | 1 1 | 32 | | -0.652184 |
| 7 7 | 1 1 | 34 | | 0.652184 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1457 | -0.014634 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1457 | 0.014739 |
| 7 5 3 1 | 1 1 1 3 | 21 13 | (+) 1496 | 0.014634 |
| 7 5 3 1 | 1 1 1 3 | 21 13 | (-) 1496 | -0.014739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9980
Printed all single excitations greater than 0.199539
Printed all double excitations greater than 0.013577
*******************************************************************************
--------------------------
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 0.4430116348 12.0549598049
2 1.2959121282 35.2635628238
3 1.7127915269 46.6074283088
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.539626607750449
@@ 2 2 -197.686726114348744
@@ 2 3 -197.269846715731461
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7499 %
Double Excitation Contribution : 2.2501 %
||T1||/||T2|| : 6.5910
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 | | 0.977715 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | -0.040765 |
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.065586 |
| 1 5 6 1 | 2 5 1 2 | 19 11 | 1353 | -0.037103 |
| 1 5 6 1 | 4 5 1 2 | 21 11 | 1355 | -0.036811 |
| 4 5 7 1 | 1 4 1 2 | 23 10 | 1334 | -0.037940 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.197737
Printed all double excitations greater than 0.030001
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.2636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4801 %
Double Excitation Contribution : 3.5199 %
||T1||/||T2|| : 5.2355
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 | | 0.966867 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 3 6 1 1 | 19 25 | 571 | -0.044588 |
| 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | -0.049193 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | -0.044303 |
| 5 5 2 1 | 6 6 1 2 | 12 12 | 1369 | 0.055084 |
| 5 5 2 1 | 3 1 1 3 | 9 13 | 1389 | -0.038224 |
| 8 5 3 1 | 1 6 1 2 | 13 12 | 1370 | -0.037939 |
| 6 1 1 5 | 2 1 2 2 | 4 28 | 1729 | -0.068018 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.196449
Printed all double excitations greater than 0.037523
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.6074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9338 %
Double Excitation Contribution : 2.0662 %
||T1||/||T2|| : 6.8846
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 | | 0.986804 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 2 1 1 2 | 19 7 | 1261 | -0.054095 |
| 6 1 1 5 | 1 3 1 1 | 1 25 | 1657 | 0.058923 |
| 6 1 1 5 | 2 3 1 1 | 2 25 | 1658 | -0.028920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.197923
Printed all double excitations greater than 0.028749
*******************************************************************************
--------------------------
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 0.3765934299 10.2476285116
2 1.2682110694 34.5097786701
3 1.6859533292 45.8771238018
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.606044812696695
@@ 2 2 -197.714427173134283
@@ 2 3 -197.296684913350816
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2476 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2890 %
Double Excitation Contribution (+/-): 0.2007 % / 0.5103 %
||T1||/||T2|| : 11.8172
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 | | 0.983460 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 1 1 2 | 1 26 | (+) 576 | 0.017095 |
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.030254 |
| 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.024013 |
| 1 5 6 1 | 4 5 1 2 | 21 11 | (-) 1355 | 0.017991 |
| 4 5 7 1 | 1 4 1 2 | 23 10 | (-) 1334 | 0.018382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.199288
Printed all double excitations greater than 0.016864
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.5098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8635 %
Double Excitation Contribution (+/-): 0.3568 % / 0.7797 %
||T1||/||T2|| : 9.3267
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 | | 0.969111 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 3 6 1 1 | 19 25 | (-) 571 | 0.022541 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | 0.021727 |
| 5 5 2 1 | 6 6 1 2 | 12 12 | (+) 1369 | 0.030445 |
| 5 5 2 1 | 6 6 1 2 | 12 12 | (-) 1369 | -0.026557 |
| 6 1 1 5 | 2 1 2 2 | 4 28 | (-) 1729 | 0.031603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.198860
Printed all double excitations greater than 0.021322
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 45.8771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3274 %
Double Excitation Contribution (+/-): 0.2047 % / 0.4679 %
||T1||/||T2|| : 12.1521
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 | | 0.967160 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 3 2 | 5 8 | (+) 166 | -0.019849 |
| 1 1 2 1 | 5 3 1 2 | 11 8 | (+) 172 | -0.018159 |
| 1 5 6 1 | 2 1 1 2 | 19 7 | (-) 1261 | 0.021279 |
| 6 1 1 5 | 1 3 1 1 | 1 25 | (-) 1657 | -0.024358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.199326
Printed all double excitations greater than 0.016403
*******************************************************************************
--------------------------
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 0.4430116348 12.0549598049
2 1.2959121282 35.2635628238
3 1.7127915269 46.6074283088
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.539626607750421
@@ 3 2 -197.686726114348744
@@ 3 3 -197.269846715731433
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7499 %
Double Excitation Contribution : 2.2501 %
||T1||/||T2|| : 6.5910
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 | | 0.977715 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | -0.040765 |
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.065586 |
| 5 5 3 1 | 6 6 1 2 | 13 12 | 1370 | -0.037940 |
| 5 5 3 1 | 2 1 1 3 | 9 13 | 1389 | -0.036811 |
| 5 5 3 1 | 4 1 1 3 | 11 13 | 1391 | -0.037103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.197737
Printed all double excitations greater than 0.030001
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.2636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4801 %
Double Excitation Contribution : 3.5199 %
||T1||/||T2|| : 5.2355
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 | | 0.966867 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.044303 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | 606 | -0.044588 |
| 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | -0.049193 |
| 7 5 1 1 | 2 2 1 3 | 2 14 | 1405 | 0.055084 |
| 7 5 1 1 | 1 2 2 3 | 3 14 | 1406 | -0.037939 |
| 7 5 1 1 | 1 3 1 3 | 1 15 | 1427 | -0.038224 |
| 3 1 5 5 | 2 2 2 2 | 17 29 | 1765 | -0.068018 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.196449
Printed all double excitations greater than 0.037523
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.6074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9338 %
Double Excitation Contribution : 2.0662 %
||T1||/||T2|| : 6.8846
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 | | 0.986804 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 1 1 1 2 | 19 7 | 1261 | -0.054095 |
| 7 1 1 5 | 1 3 1 1 | 1 25 | 1657 | 0.058923 |
| 7 1 1 5 | 2 3 1 1 | 2 25 | 1658 | -0.028920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.197923
Printed all double excitations greater than 0.028749
*******************************************************************************
--------------------------
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 0.3765934299 10.2476285116
2 1.2682110694 34.5097786701
3 1.6859533292 45.8771238018
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.606044812696695
@@ 3 2 -197.714427173134283
@@ 3 3 -197.296684913350788
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2476 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2890 %
Double Excitation Contribution (+/-): 0.2007 % / 0.5103 %
||T1||/||T2|| : 11.8172
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 | | 0.983460 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 1 2 2 2 | 15 27 | (+) 613 | 0.017095 |
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.030254 |
| 5 5 3 1 | 6 6 1 2 | 13 12 | (-) 1370 | 0.018382 |
| 5 5 3 1 | 2 1 1 3 | 9 13 | (-) 1389 | 0.017991 |
| 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.024013 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.199288
Printed all double excitations greater than 0.016864
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.5098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8635 %
Double Excitation Contribution (+/-): 0.3568 % / 0.7797 %
||T1||/||T2|| : 9.3267
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 | | 0.969111 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | 0.021727 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 606 | 0.022541 |
| 7 5 1 1 | 2 2 1 3 | 2 14 | (+) 1405 | 0.030445 |
| 7 5 1 1 | 2 2 1 3 | 2 14 | (-) 1405 | -0.026557 |
| 3 1 5 5 | 2 2 2 2 | 17 29 | (-) 1765 | 0.031603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.198860
Printed all double excitations greater than 0.021322
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 45.8771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3274 %
Double Excitation Contribution (+/-): 0.2047 % / 0.4679 %
||T1||/||T2|| : 12.1521
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 | | 0.967160 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 3 2 | 5 8 | (+) 166 | -0.019849 |
| 7 1 5 1 | 1 3 1 2 | 13 8 | (+) 174 | -0.018159 |
| 1 5 7 1 | 1 1 1 2 | 19 7 | (-) 1261 | 0.021279 |
| 7 1 1 5 | 1 3 1 1 | 1 25 | (-) 1657 | -0.024358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.199326
Printed all double excitations greater than 0.016403
*******************************************************************************
--------------------------
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. 10
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no.421
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.5100280898 41.0899545207
2 1.5214141334 41.3997845275
3 1.6849712628 45.8504004154
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.472610152737417
@@ 4 2 -197.461224109142989
@@ 4 3 -197.297666979762056
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 41.0900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2534 %
Double Excitation Contribution : 1.7466 %
||T1||/||T2|| : 7.5003
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 | | 0.675923 |
| 7 6 | 1 1 | 10 | | -0.675923 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | -0.035935 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | 0.035935 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | -0.027575 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | 0.027575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.198246
Printed all double excitations greater than 0.026432
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 41.3998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8113 %
Double Excitation Contribution : 2.1887 %
||T1||/||T2|| : 6.6850
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 | | 0.683674 |
| 7 6 | 1 1 | 10 | | 0.683674 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.042781 |
| 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | 0.038593 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | 0.038593 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | -0.031556 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | -0.031556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.197799
Printed all double excitations greater than 0.029588
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 45.8504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5087 %
Double Excitation Contribution : 4.4913 %
||T1||/||T2|| : 4.6114
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 | | -0.671961 |
| 3 2 | 1 1 | 4 | | 0.671961 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | -0.048532 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | 0.048532 |
| 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | -0.042584 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | -0.075398 |
| 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | -0.042584 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | 0.075398 |
| 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | 0.042584 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | 0.042584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.195457
Printed all double excitations greater than 0.042385
*******************************************************************************
--------------------------
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. 10
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.4614322230 39.7675937174
2 1.5103563764 41.0988876529
3 1.6662881512 45.3420070863
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.521206019564630
@@ 4 2 -197.472281866158426
@@ 4 3 -197.316350091404331
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 39.7676 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5392 %
Double Excitation Contribution (+/-): 0.1504 % / 0.3104 %
||T1||/||T2|| : 14.6971
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 | | 0.268764 |
| 3 2 | 1 1 | 4 | | 0.268764 |
| 6 7 | 1 1 | 12 | | 0.652184 |
| 7 6 | 1 1 | 10 | | 0.652184 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 1 4 1 2 | 4 10 | (+) 1634 | 0.014634 |
| 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | -0.014739 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | (+) 1706 | 0.014634 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | -0.014739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9980
Printed all single excitations greater than 0.199539
Printed all double excitations greater than 0.013577
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 41.0989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2794 %
Double Excitation Contribution (+/-): 0.2299 % / 0.4907 %
||T1||/||T2|| : 11.7376
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 | | -0.679559 |
| 7 6 | 1 1 | 10 | | 0.679559 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.020854 |
| 7 5 2 1 | 1 4 1 2 | 4 10 | (+) 1634 | 0.017828 |
| 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | -0.018080 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | (+) 1706 | -0.017828 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | 0.018080 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.199278
Printed all double excitations greater than 0.016978
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 45.3420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9820 %
Double Excitation Contribution (+/-): 0.7710 % / 1.2469 %
||T1||/||T2|| : 6.9681
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 | | -0.653647 |
| 3 2 | 1 1 | 4 | | -0.653647 |
| 6 7 | 1 1 | 12 | | 0.250171 |
| 7 6 | 1 1 | 10 | | 0.250171 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | 0.037234 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | 0.037234 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | 0.039527 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | 0.039527 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.197972
Printed all double excitations greater than 0.028411
*******************************************************************************
--------------------------
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. 33
Start vector guessed from diagonal
... selected element no. 35
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8941151836 24.3301117894
2 1.3647901259 37.1378284814
3 1.4683397989 39.9555584182
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.088523058964057
@@ 5 2 -197.617848116701424
@@ 5 3 -197.514298443701165
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.3301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5469 %
Double Excitation Contribution : 2.4531 %
||T1||/||T2|| : 6.3059
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 | | 0.957336 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.084397 |
| 5 1 1 1 | 1 4 3 3 | 13 14 | 481 | -0.048710 |
| 2 1 6 1 | 2 3 1 3 | 34 13 | 466 | -0.038656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.197532
Printed all double excitations greater than 0.031325
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.1378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7402 %
Double Excitation Contribution : 2.2598 %
||T1||/||T2|| : 6.5767
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 | | 0.696235 |
| 3 7 | 1 1 | 35 | | -0.696235 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 4 3 1 3 | 4 13 | 436 | 0.043376 |
| 5 1 1 1 | 6 3 1 3 | 6 13 | 438 | -0.043376 |
| 6 1 2 1 | 2 3 1 3 | 20 13 | 452 | -0.033783 |
| 7 1 3 1 | 2 3 1 3 | 22 13 | 454 | 0.033783 |
| 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.043191 |
| 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | 0.043191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.197727
Printed all double excitations greater than 0.030065
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.9556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6198 %
Double Excitation Contribution : 3.3802 %
||T1||/||T2|| : 5.3464
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 | | 0.602102 |
| 3 7 | 1 1 | 35 | | 0.602102 |
| 5 1 | 1 2 | 7 | | -0.221599 |
| 5 1 | 2 3 | 14 | | -0.385883 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 4 3 1 3 | 4 13 | 436 | 0.057939 |
| 5 1 1 1 | 6 3 1 3 | 6 13 | 438 | 0.057939 |
| 3 1 7 1 | 1 2 1 3 | 35 12 | 431 | 0.040257 |
| 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.042574 |
| 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.042574 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.196591
Printed all double excitations greater than 0.036770
*******************************************************************************
--------------------------
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. 33
Start vector guessed from diagonal
... selected element no. 35
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6859195770 18.6648211462
2 1.2524775284 34.0816472399
3 1.3168496022 35.8333004714
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.296718665610172
@@ 5 2 -197.730160714175241
@@ 5 3 -197.665788640412984
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.6648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5308 %
Double Excitation Contribution (+/-): 0.1364 % / 0.3328 %
||T1||/||T2|| : 14.5644
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 | | 0.981117 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.015251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.199530
Printed all double excitations greater than 0.013700
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.0816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4519 %
Double Excitation Contribution (+/-): 0.2097 % / 0.3385 %
||T1||/||T2|| : 13.4697
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 | | 0.672983 |
| 3 7 | 1 1 | 35 | | 0.672983 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 4 3 1 3 | 4 13 | (-) 436 | 0.019183 |
| 5 1 1 1 | 6 3 1 3 | 6 13 | (-) 438 | 0.019183 |
| 6 1 1 2 | 1 1 3 1 | 5 7 | (+) 1403 | -0.015862 |
| 7 1 1 3 | 1 1 3 1 | 5 8 | (+) 1955 | -0.015862 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9524
Printed all single excitations greater than 0.199451
Printed all double excitations greater than 0.014807
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.8333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2688 %
Double Excitation Contribution (+/-): 0.2656 % / 0.4656 %
||T1||/||T2|| : 11.6519
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 | | -0.695560 |
| 3 7 | 1 1 | 35 | | 0.695560 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 4 3 1 3 | 4 13 | (-) 436 | -0.020004 |
| 5 1 1 1 | 6 3 1 3 | 6 13 | (-) 438 | 0.020004 |
| 6 1 1 2 | 1 1 3 1 | 5 7 | (+) 1403 | 0.019604 |
| 7 1 1 3 | 1 1 3 1 | 5 8 | (+) 1955 | -0.019604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.199267
Printed all double excitations greater than 0.017102
*******************************************************************************
--------------------------
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. 18
Start vector guessed from diagonal
... selected element no. 19
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7491478179 20.3853491022
2 1.4665237957 39.9061424565
3 1.5290633816 41.6079311590
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.233490424709515
@@ 6 2 -197.516114446932761
@@ 6 3 -197.453574860951306
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.3853 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7055 %
Double Excitation Contribution : 3.2945 %
||T1||/||T2|| : 5.4179
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 | | 0.972709 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.055266 |
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.095252 |
| 1 1 5 2 | 1 3 2 1 | 28 9 | 316 | -0.048389 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.055922 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.047812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.196678
Printed all double excitations greater than 0.036302
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 39.9061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6419 %
Double Excitation Contribution : 2.3581 %
||T1||/||T2|| : 6.4348
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 | | 0.913368 |
| 1 6 | 2 1 | 19 | | -0.217536 |
| 5 2 | 2 1 | 8 | | 0.305513 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 3 1 1 | 6 9 | 294 | -0.057625 |
| 1 1 5 2 | 4 2 2 1 | 31 8 | 283 | 0.038533 |
| 1 5 5 6 | 1 5 1 1 | 23 21 | 743 | -0.032563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.197628
Printed all double excitations greater than 0.030712
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.6079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4040 %
Double Excitation Contribution : 2.5960 %
||T1||/||T2|| : 6.1254
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 | | 0.959277 |
+-----------------------------------------------------------------------------+
| 6 1 2 2 | 1 3 1 1 | 19 9 | 307 | -0.036538 |
| 1 1 5 2 | 5 2 2 1 | 32 8 | 284 | 0.061393 |
| 1 5 5 6 | 2 5 1 1 | 24 21 | 744 | -0.053159 |
| 2 5 6 6 | 2 6 1 1 | 34 22 | 790 | -0.035892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.197387
Printed all double excitations greater than 0.032224
*******************************************************************************
--------------------------
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. 18
Start vector guessed from diagonal
... selected element no. 19
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6940417260 18.8858360648
2 1.4260856873 38.8057655546
3 1.5010097767 40.8445537362
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.288596516550911
@@ 6 2 -197.556552555242746
@@ 6 3 -197.481628465902162
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.8858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1081 %
Double Excitation Contribution (+/-): 0.2232 % / 0.6687 %
||T1||/||T2|| : 10.5415
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 | | 0.982563 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.040423 |
| 1 1 5 2 | 1 3 2 1 | 28 9 | (-) 316 | -0.023006 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.027325 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.023183 |
| 7 5 2 7 | 1 1 1 1 | 4 18 | (+) 2157 | 0.021370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.199106
Printed all double excitations greater than 0.018888
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 38.8058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3430 %
Double Excitation Contribution (+/-): 0.1980 % / 0.4590 %
||T1||/||T2|| : 12.2967
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 | | 0.908240 |
| 5 2 | 2 1 | 8 | | 0.381560 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 3 1 1 | 6 9 | (-) 294 | -0.024768 |
| 2 1 5 1 | 1 5 1 2 | 14 10 | (+) 1049 | -0.022997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.199342
Printed all double excitations greater than 0.016211
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.8446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1208 %
Double Excitation Contribution (+/-): 0.2975 % / 0.5817 %
||T1||/||T2|| : 10.6178
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 | | 0.982174 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 2 2 1 | 32 8 | (-) 284 | 0.030940 |
| 2 1 5 1 | 2 5 1 2 | 15 10 | (+) 1050 | -0.030471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.199119
Printed all double excitations greater than 0.018753
*******************************************************************************
--------------------------
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. 19
Start vector guessed from diagonal
... selected element no. 20
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7491478179 20.3853491022
2 1.4665237957 39.9061424565
3 1.5290633816 41.6079311590
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.233490424709515
@@ 7 2 -197.516114446932761
@@ 7 3 -197.453574860951306
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.3853 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7055 %
Double Excitation Contribution : 3.2945 %
||T1||/||T2|| : 5.4179
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 | | 0.972709 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.055266 |
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.095252 |
| 1 1 5 3 | 2 2 2 1 | 29 9 | 317 | -0.048389 |
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.055922 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.047812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.196678
Printed all double excitations greater than 0.036302
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 39.9061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6419 %
Double Excitation Contribution : 2.3581 %
||T1||/||T2|| : 6.4348
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 | | 0.913368 |
| 1 7 | 2 1 | 20 | | -0.217536 |
| 5 3 | 2 1 | 9 | | 0.305513 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 1 2 2 1 | 7 9 | 295 | -0.057625 |
| 1 1 5 3 | 5 1 2 1 | 32 8 | 284 | 0.038533 |
| 2 5 6 7 | 2 5 1 1 | 34 22 | 790 | -0.032563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.197628
Printed all double excitations greater than 0.030712
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.6079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4040 %
Double Excitation Contribution : 2.5960 %
||T1||/||T2|| : 6.1254
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 | | 0.959277 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 2 1 1 | 20 9 | 308 | -0.036538 |
| 2 1 6 3 | 1 1 1 1 | 33 8 | 285 | 0.061393 |
| 1 5 5 7 | 3 4 1 1 | 25 21 | 745 | -0.035892 |
| 3 5 7 7 | 1 5 1 1 | 35 22 | 791 | -0.053159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.197387
Printed all double excitations greater than 0.032224
*******************************************************************************
--------------------------
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. 19
Start vector guessed from diagonal
... selected element no. 20
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6940417260 18.8858360648
2 1.4260856873 38.8057655546
3 1.5010097767 40.8445537362
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.288596516550911
@@ 7 2 -197.556552555242746
@@ 7 3 -197.481628465902162
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.8858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1081 %
Double Excitation Contribution (+/-): 0.2232 % / 0.6687 %
||T1||/||T2|| : 10.5415
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 | | 0.982563 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.040423 |
| 1 1 5 3 | 2 2 2 1 | 29 9 | (-) 317 | -0.023006 |
| 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.027325 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | (+) 754 | -0.021370 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.023183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.199106
Printed all double excitations greater than 0.018888
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 38.8058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3430 %
Double Excitation Contribution (+/-): 0.1980 % / 0.4590 %
||T1||/||T2|| : 12.2967
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 | | 0.908240 |
| 5 3 | 2 1 | 9 | | 0.381560 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 1 2 2 1 | 7 9 | (-) 295 | -0.024768 |
| 7 1 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.022997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.199342
Printed all double excitations greater than 0.016211
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.8446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1208 %
Double Excitation Contribution (+/-): 0.2975 % / 0.5817 %
||T1||/||T2|| : 10.6178
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 | | 0.982174 |
+-----------------------------------------------------------------------------+
| 2 1 6 3 | 1 1 1 1 | 33 8 | (-) 285 | 0.030940 |
| 7 1 1 1 | 2 2 2 3 | 4 12 | (+) 1384 | -0.030471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.199119
Printed all double excitations greater than 0.018753
*******************************************************************************
--------------------------
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. 6
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.3578097482 36.9478827415
2 1.3647901139 37.1378281552
3 1.8372976858 49.9954132366
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.624828494413578
@@ 8 2 -197.617848128687626
@@ 8 3 -197.145340556775864
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 36.9479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8636 %
Double Excitation Contribution : 2.1364 %
||T1||/||T2|| : 6.7681
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 | | -0.695590 |
| 3 6 | 1 1 | 10 | | 0.695605 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.042645 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | -0.042645 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | -0.032824 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | 0.032820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.197852
Printed all double excitations greater than 0.029233
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.1378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7402 %
Double Excitation Contribution : 2.2598 %
||T1||/||T2|| : 6.5767
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 | | 0.696227 |
| 3 6 | 1 1 | 10 | | 0.696243 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.043374 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | 0.043373 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | -0.033785 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | -0.033784 |
| 5 6 1 7 | 4 2 3 1 | 16 13 | 448 | -0.031450 |
| 1 6 5 7 | 2 1 1 1 | 24 12 | 420 | -0.031451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.197727
Printed all double excitations greater than 0.030065
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 49.9954 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7917 %
Double Excitation Contribution : 4.2083 %
||T1||/||T2|| : 4.7710
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 | | 0.690729 |
| 7 2 | 1 1 | 4 | | -0.690095 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.048155 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | -0.048202 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | -0.069509 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | 0.069579 |
| 7 6 3 7 | 2 2 1 1 | 22 13 | 454 | -0.042787 |
| 1 6 5 7 | 3 1 2 1 | 30 12 | 426 | 0.042755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.195746
Printed all double excitations greater than 0.041028
*******************************************************************************
--------------------------
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. 6
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.3168498280 35.8333066164
2 1.3582087209 36.9587393411
3 1.8145237246 49.3757022270
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.665788414588690
@@ 8 2 -197.624429521706872
@@ 8 3 -197.168114518026357
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 35.8333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2688 %
Double Excitation Contribution (+/-): 0.2656 % / 0.4656 %
||T1||/||T2|| : 11.6520
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 | | 0.695559 |
| 3 6 | 1 1 | 10 | | 0.695560 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.020004 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.020004 |
| 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.019604 |
| 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.019604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.199267
Printed all double excitations greater than 0.017102
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.9587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1304 %
Double Excitation Contribution (+/-): 0.3161 % / 0.5535 %
||T1||/||T2|| : 10.6770
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 | | 0.700109 |
| 3 6 | 1 1 | 10 | | -0.700108 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | -0.021471 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.021471 |
| 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | 0.021017 |
| 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.021017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.199129
Printed all double excitations greater than 0.018650
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 49.3757 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2154 %
Double Excitation Contribution (+/-): 0.6658 % / 1.1188 %
||T1||/||T2|| : 7.4185
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 | | 0.695287 |
| 7 2 | 1 1 | 4 | | 0.695277 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 2 2 1 1 | 22 5 | (+) 166 | 0.033721 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | 0.035891 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | (+) 168 | 0.033722 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | 0.035892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.198207
Printed all double excitations greater than 0.026718
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 : -198.9826382425841302
Iter. 1: Coupled cluster CCSD energy : -198.9838512228317313
Iter. 2: Coupled cluster CCSD energy : -198.9885838791306583
Iter. 3: Coupled cluster CCSD energy : -198.9887140620541288
Iter. 4: Coupled cluster CCSD energy : -198.9887676598273742
Iter. 5: Coupled cluster CCSD energy : -198.9887618287907856
Iter. 6: Coupled cluster CCSD energy : -198.9887555912193022
Iter. 7: Coupled cluster CCSD energy : -198.9887550245499597
Iter. 8: Coupled cluster CCSD energy : -198.9887549290655215
Iter. 9: Coupled cluster CCSD energy : -198.9887549245681271
CCSD energy converged to within 0.10D-07 is -198.988754924568
Final 2-norm of the CC vector function: 5.50872515D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.6079666013
Total RSTAR energy: -198.9826382426
Total CCSD energy: -198.9887549246
+--------------------------------------------+
! 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 1.0208924476 27.7798966293
2 1.0286857128 27.9919621614
3 1.2324395236 33.5363853935
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.967862476945726
@@ 1 2 -197.960069211800402
@@ 1 3 -197.756315400919931
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.7799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5648 %
Double Excitation Contribution : 99.4352 %
||T1||/||T2|| : 0.0754
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 | | -0.051303 |
| 7 7 | 1 1 | 34 | | 0.051303 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.649345 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.649345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9212
Printed all single excitations greater than 0.015030
Printed all double excitations greater than 0.199434
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.9920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.9747 %
Double Excitation Contribution : 90.0253 %
||T1||/||T2|| : 0.3329
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 | | -0.303869 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.613601 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.613601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9194
Printed all single excitations greater than 0.063166
Printed all double excitations greater than 0.189763
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.5364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1709 %
Double Excitation Contribution : 9.8291 %
||T1||/||T2|| : 3.0288
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 | | 0.937556 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.085470 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.085470 |
| 5 5 1 1 | 1 1 3 3 | 13 13 | 1364 | 0.164678 |
| 5 5 1 1 | 2 1 3 3 | 14 13 | 1377 | -0.071773 |
| 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.096146 |
| 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | -0.096146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.189917
Printed all double excitations greater than 0.062703
--------------------------
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 1.1405055475 31.0347346456
2 1.3867471456 37.7353093803
3 1.4578802849 39.6709405656
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.848249377105589
@@ 1 2 -197.602007778991947
@@ 1 3 -197.530874639628621
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.0347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8882 %
Double Excitation Contribution (+/-): 0.1863 % / 0.9254 %
||T1||/||T2|| : 9.4312
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 | | 0.969292 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.033045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.198885
Printed all double excitations greater than 0.021088
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.7353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6236 %
Double Excitation Contribution (+/-): 0.1130 % / 0.2634 %
||T1||/||T2|| : 16.2684
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 | | 0.339465 |
| 3 3 | 1 1 | 18 | | 0.339465 |
| 6 6 | 1 1 | 32 | | 0.594174 |
| 7 7 | 1 1 | 34 | | 0.594174 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 16 11 | (+) 131 | -0.002792 |
| 3 1 3 1 | 1 1 1 3 | 18 11 | (+) 164 | -0.002792 |
| 5 1 5 1 | 1 1 2 3 | 26 11 | (+) 336 | -0.004161 |
| 5 1 5 1 | 2 1 2 3 | 27 11 | (-) 362 | -0.002573 |
| 6 1 6 1 | 1 2 1 2 | 32 7 | (+) 503 | -0.002532 |
| 6 1 6 1 | 1 1 1 3 | 32 11 | (+) 507 | -0.005674 |
| 6 1 6 1 | 1 1 1 3 | 32 11 | (-) 507 | 0.004890 |
| 7 1 7 1 | 1 2 1 2 | 34 7 | (+) 568 | -0.002532 |
| 7 1 7 1 | 1 1 1 3 | 34 11 | (+) 572 | -0.005674 |
| 7 1 7 1 | 1 1 1 3 | 34 11 | (-) 572 | 0.004890 |
| 3 2 3 2 | 1 1 1 1 | 18 16 | (+) 169 | -0.004806 |
| 6 2 6 2 | 1 1 1 1 | 32 16 | (-) 512 | 0.005033 |
| 6 2 6 2 | 1 2 1 1 | 32 17 | (+) 513 | -0.002877 |
| 7 2 7 2 | 1 1 1 1 | 34 16 | (+) 577 | -0.007447 |
| 7 2 7 2 | 1 1 1 1 | 34 16 | (-) 577 | 0.003599 |
| 6 3 6 3 | 1 1 1 1 | 32 18 | (+) 514 | -0.007447 |
| 6 3 6 3 | 1 1 1 1 | 32 18 | (-) 514 | 0.003599 |
| 7 3 7 3 | 1 1 1 1 | 34 18 | (-) 579 | 0.005033 |
| 7 3 7 3 | 1 2 1 1 | 34 19 | (+) 580 | -0.002877 |
| 6 5 6 5 | 1 1 1 2 | 32 26 | (+) 522 | -0.002647 |
| 6 5 6 5 | 1 1 1 2 | 32 26 | (-) 522 | 0.002925 |
| 6 5 6 5 | 1 2 1 2 | 32 27 | (-) 523 | 0.004182 |
| 6 5 6 5 | 1 3 1 2 | 32 28 | (+) 524 | 0.003099 |
| 7 5 7 5 | 1 1 1 2 | 34 26 | (+) 587 | -0.002647 |
| 7 5 7 5 | 1 1 1 2 | 34 26 | (-) 587 | 0.002925 |
| 7 5 7 5 | 1 2 1 2 | 34 27 | (-) 588 | 0.004182 |
| 7 5 7 5 | 1 3 1 2 | 34 28 | (+) 589 | 0.003099 |
| 7 6 7 6 | 1 1 1 1 | 34 32 | (+) 593 | -0.011669 |
| 6 2 5 1 | 1 2 2 3 | 15 6 | (-) 741 | -0.004714 |
| 5 2 6 1 | 1 1 1 2 | 17 3 | (+) 769 | -0.003184 |
| 5 2 6 1 | 1 1 1 2 | 17 3 | (-) 769 | -0.007082 |
| 5 2 6 1 | 4 1 1 2 | 20 3 | (-) 823 | -0.002497 |
| 5 2 6 1 | 1 1 1 3 | 17 5 | (+) 771 | 0.002851 |
| 5 2 6 1 | 1 1 1 3 | 17 5 | (-) 771 | 0.006354 |
| 5 2 6 1 | 2 1 1 3 | 18 5 | (-) 788 | -0.002729 |
| 5 2 6 1 | 1 2 1 3 | 17 6 | (-) 772 | 0.004165 |
| 8 2 7 1 | 1 1 1 2 | 23 3 | (-) 886 | 0.002497 |
| 6 1 5 2 | 1 2 2 1 | 15 8 | (+) 743 | 0.003681 |
| 6 1 5 2 | 1 3 2 1 | 15 9 | (-) 744 | -0.004398 |
| 6 1 5 2 | 1 4 2 1 | 15 10 | (-) 745 | -0.002634 |
| 5 1 6 2 | 1 3 1 1 | 17 9 | (-) 775 | 0.002914 |
| 6 4 5 3 | 1 1 2 1 | 15 12 | (-) 747 | -0.004398 |
| 5 4 6 3 | 1 1 1 1 | 17 12 | (-) 778 | 0.002914 |
| 5 6 6 5 | 1 1 1 2 | 17 15 | (-) 781 | -0.008754 |
| 5 6 6 5 | 4 1 1 2 | 20 15 | (-) 835 | -0.004879 |
| 8 6 7 5 | 1 1 1 2 | 23 15 | (-) 898 | 0.004879 |
| 5 5 6 6 | 2 1 1 1 | 18 17 | (-) 800 | 0.005609 |
| 5 5 6 6 | 4 1 1 1 | 20 17 | (-) 837 | 0.002554 |
| 8 5 7 6 | 1 1 1 1 | 23 17 | (-) 900 | -0.002554 |
| 7 3 5 1 | 1 2 2 3 | 15 6 | (-) 1017 | -0.004714 |
| 8 3 6 1 | 1 1 1 2 | 17 3 | (-) 1045 | 0.002497 |
| 5 3 7 1 | 1 1 1 2 | 18 3 | (+) 1062 | -0.003184 |
| 5 3 7 1 | 1 1 1 2 | 18 3 | (-) 1062 | -0.007082 |
| 5 3 7 1 | 4 1 1 2 | 21 3 | (-) 1119 | 0.002497 |
| 5 3 7 1 | 1 1 1 3 | 18 5 | (+) 1064 | 0.002851 |
| 5 3 7 1 | 1 1 1 3 | 18 5 | (-) 1064 | 0.006354 |
| 5 3 7 1 | 2 1 1 3 | 19 5 | (-) 1082 | -0.002729 |
| 5 3 7 1 | 1 2 1 3 | 18 6 | (-) 1065 | 0.004165 |
| 7 4 5 2 | 1 1 2 1 | 15 7 | (-) 1018 | -0.004398 |
| 5 4 7 2 | 1 1 1 1 | 18 7 | (-) 1066 | 0.002914 |
| 7 1 5 3 | 1 2 2 1 | 15 9 | (+) 1020 | 0.003681 |
| 7 1 5 3 | 1 3 2 1 | 15 10 | (-) 1021 | 0.004398 |
| 7 1 5 3 | 1 4 2 1 | 15 11 | (-) 1022 | -0.002634 |
| 5 1 7 3 | 1 3 1 1 | 18 10 | (-) 1069 | -0.002914 |
| 8 7 6 5 | 1 1 1 2 | 17 15 | (-) 1057 | 0.004879 |
| 5 7 7 5 | 1 1 1 2 | 18 15 | (-) 1074 | -0.008754 |
| 5 7 7 5 | 4 1 1 2 | 21 15 | (-) 1131 | 0.004879 |
| 5 8 7 6 | 1 1 1 1 | 18 17 | (-) 1076 | 0.002554 |
| 5 5 7 7 | 2 1 1 1 | 19 18 | (-) 1095 | 0.005609 |
| 5 5 7 7 | 4 1 1 1 | 21 18 | (-) 1134 | -0.002554 |
| 6 3 7 2 | 1 1 1 1 | 12 4 | (+) 1252 | 0.005190 |
| 7 2 6 3 | 1 1 1 1 | 10 6 | (+) 1233 | 0.005190 |
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | -0.005862 |
| 5 5 1 1 | 2 1 3 3 | 14 13 | (-) 1377 | 0.003898 |
| 6 5 2 1 | 1 1 1 2 | 19 7 | (-) 1451 | 0.007076 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1457 | 0.010600 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1457 | -0.011235 |
| 6 5 2 1 | 1 2 1 3 | 19 14 | (+) 1458 | -0.005460 |
| 6 5 2 1 | 1 2 1 3 | 19 14 | (-) 1458 | 0.007239 |
| 7 5 3 1 | 1 1 1 2 | 21 7 | (-) 1490 | 0.007076 |
| 7 5 3 1 | 1 1 1 3 | 21 13 | (+) 1496 | 0.010600 |
| 7 5 3 1 | 1 1 1 3 | 21 13 | (-) 1496 | -0.011235 |
| 7 5 3 1 | 1 2 1 3 | 21 14 | (+) 1497 | -0.005460 |
| 7 5 3 1 | 1 2 1 3 | 21 14 | (-) 1497 | 0.007239 |
| 1 5 5 1 | 2 1 2 2 | 29 7 | (-) 1686 | 0.003359 |
| 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | 0.006212 |
| 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | 0.006212 |
| 7 6 3 2 | 1 1 1 1 | 21 19 | (+) 1502 | -0.005817 |
| 1 6 5 2 | 1 1 2 1 | 28 19 | (-) 1670 | -0.003164 |
| 2 6 6 2 | 1 1 1 1 | 33 19 | (-) 1820 | -0.007338 |
| 3 6 7 2 | 1 1 1 1 | 35 19 | (-) 1887 | -0.005676 |
| 1 7 5 3 | 1 1 2 1 | 28 21 | (-) 1672 | -0.003164 |
| 2 7 6 3 | 1 1 1 1 | 33 21 | (-) 1822 | -0.005676 |
| 3 7 7 3 | 1 1 1 1 | 35 21 | (-) 1889 | -0.007338 |
| 5 6 2 1 | 1 1 1 2 | 7 3 | (-) 1963 | -0.005936 |
| 5 6 2 1 | 4 1 1 2 | 10 3 | (-) 1987 | -0.002723 |
| 5 6 2 1 | 1 1 1 3 | 7 5 | (-) 1965 | 0.004833 |
| 5 6 2 1 | 2 1 1 3 | 8 5 | (-) 1972 | -0.002914 |
| 8 6 3 1 | 1 1 1 2 | 13 3 | (-) 2020 | 0.002723 |
| 1 6 6 1 | 3 1 1 2 | 20 3 | (-) 2132 | 0.003345 |
| 1 6 6 1 | 4 1 1 2 | 21 3 | (-) 2152 | 0.002835 |
| 4 6 7 1 | 1 1 1 2 | 23 3 | (-) 2195 | 0.003345 |
| 2 5 5 2 | 1 1 2 1 | 16 7 | (-) 2066 | 0.006178 |
| 1 2 6 5 | 3 1 1 2 | 20 16 | (-) 2145 | 0.002829 |
| 4 2 7 5 | 1 1 1 2 | 23 16 | (-) 2208 | 0.002829 |
| 8 7 2 1 | 1 1 1 2 | 7 3 | (-) 2239 | 0.002723 |
| 5 7 3 1 | 1 1 1 2 | 8 3 | (-) 2246 | -0.005936 |
| 5 7 3 1 | 4 1 1 2 | 11 3 | (-) 2273 | 0.002723 |
| 5 7 3 1 | 1 1 1 3 | 8 5 | (-) 2248 | 0.004833 |
| 5 7 3 1 | 2 1 1 3 | 9 5 | (-) 2256 | -0.002914 |
| 4 7 6 1 | 1 1 1 2 | 18 3 | (-) 2371 | 0.003345 |
| 1 7 7 1 | 3 1 1 2 | 21 3 | (-) 2428 | -0.003345 |
| 1 7 7 1 | 4 1 1 2 | 22 3 | (-) 2449 | 0.002835 |
| 3 5 5 3 | 1 1 2 1 | 16 8 | (-) 2343 | 0.006178 |
| 4 3 6 5 | 1 1 1 2 | 18 16 | (-) 2384 | 0.002829 |
| 1 3 7 5 | 3 1 1 2 | 21 16 | (-) 2441 | -0.002829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.199623
Printed all double excitations greater than 0.002454
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.6709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5096 %
Double Excitation Contribution (+/-): 0.1119 % / 0.3785 %
||T1||/||T2|| : 14.2452
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 | | -0.291050 |
| 3 3 | 1 1 | 18 | | 0.291050 |
| 6 6 | 1 1 | 32 | | -0.642434 |
| 7 7 | 1 1 | 34 | | 0.642434 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 34 32 | (-) 593 | 0.016296 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1457 | 0.014428 |
| 7 5 3 1 | 1 1 1 3 | 21 13 | (-) 1496 | -0.014428 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9978
Printed all single excitations greater than 0.199509
Printed all double excitations greater than 0.014005
*******************************************************************************
--------------------------
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 0.4415220390 12.0144258405
2 1.2902047186 35.1082563071
3 1.6462118797 44.7957039499
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.547232885563858
@@ 2 2 -197.698550205976545
@@ 2 3 -197.342543044855489
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0916 %
Double Excitation Contribution : 2.9084 %
||T1||/||T2|| : 5.7778
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 | | 0.974101 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | -0.050437 |
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.087547 |
| 1 5 6 1 | 2 5 1 2 | 19 11 | 1353 | -0.034756 |
| 1 5 6 1 | 4 5 1 2 | 21 11 | 1355 | -0.034618 |
| 4 5 7 1 | 1 4 1 2 | 23 10 | 1334 | -0.038571 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.197070
Printed all double excitations greater than 0.034108
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.1083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7610 %
Double Excitation Contribution : 5.2390 %
||T1||/||T2|| : 4.2530
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 | | 0.957250 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.062137 |
| 5 5 6 5 | 3 6 1 1 | 19 25 | 571 | -0.059116 |
| 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | -0.081318 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | -0.057551 |
| 5 5 2 1 | 6 6 1 2 | 12 12 | 1369 | 0.050553 |
| 6 1 1 5 | 2 1 2 2 | 4 28 | 1729 | -0.092096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.194691
Printed all double excitations greater than 0.045778
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 44.7957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.5890 %
Double Excitation Contribution : 92.4110 %
||T1||/||T2|| : 0.2866
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 | | -0.253738 |
| 5 6 | 1 1 | 17 | | 0.082044 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.451989 |
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | -0.819076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.055096
Printed all double excitations greater than 0.192261
*******************************************************************************
--------------------------
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 0.3738502727 10.1729834072
2 1.2620378760 34.3417975313
3 1.6112749163 43.8450208159
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.614904651877538
@@ 2 2 -197.726717048571004
@@ 2 3 -197.377480008247773
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1715 %
Double Excitation Contribution (+/-): 0.1626 % / 0.6659 %
||T1||/||T2|| : 10.9411
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 | | 0.982234 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.036698 |
| 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.028830 |
| 4 5 7 1 | 1 4 1 2 | 23 10 | (-) 1334 | 0.018945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.199170
Printed all double excitations greater than 0.018204
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.3418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5427 %
Double Excitation Contribution (+/-): 0.2935 % / 1.1637 %
||T1||/||T2|| : 8.2232
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 | | 0.965235 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 1 1 2 | 1 26 | (-) 576 | 0.024758 |
| 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | 0.028730 |
| 5 5 6 5 | 3 6 1 1 | 19 25 | (-) 571 | 0.031899 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | 0.030345 |
| 5 5 2 1 | 6 6 1 2 | 12 12 | (+) 1369 | 0.027594 |
| 5 5 2 1 | 6 6 1 2 | 12 12 | (-) 1369 | -0.025686 |
| 6 1 1 5 | 2 1 2 2 | 4 28 | (-) 1729 | 0.043807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.198537
Printed all double excitations greater than 0.024144
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 43.8450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.3209 %
Double Excitation Contribution (+/-): 1.2124 % / 73.4667 %
||T1||/||T2|| : 0.5823
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 | | 0.119203 |
| 2 1 | 1 3 | 5 | | 0.465882 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | -0.427613 |
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | 0.713213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.100640
Printed all double excitations greater than 0.172834
*******************************************************************************
--------------------------
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 0.4415220390 12.0144258405
2 1.2902047186 35.1082563071
3 1.6462118797 44.7957039499
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.547232885563858
@@ 3 2 -197.698550205976545
@@ 3 3 -197.342543044855489
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0916 %
Double Excitation Contribution : 2.9084 %
||T1||/||T2|| : 5.7778
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 | | 0.974101 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | -0.050437 |
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.087547 |
| 5 5 3 1 | 6 6 1 2 | 13 12 | 1370 | -0.038571 |
| 5 5 3 1 | 2 1 1 3 | 9 13 | 1389 | -0.034618 |
| 5 5 3 1 | 4 1 1 3 | 11 13 | 1391 | -0.034756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.197070
Printed all double excitations greater than 0.034108
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.1083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7610 %
Double Excitation Contribution : 5.2390 %
||T1||/||T2|| : 4.2530
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 | | 0.957250 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.057551 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | 606 | -0.059116 |
| 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | -0.081318 |
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.062137 |
| 7 5 1 1 | 2 2 1 3 | 2 14 | 1405 | 0.050553 |
| 3 1 5 5 | 2 2 2 2 | 17 29 | 1765 | -0.092096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.194691
Printed all double excitations greater than 0.045778
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 44.7957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.5890 %
Double Excitation Contribution : 92.4110 %
||T1||/||T2|| : 0.2866
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 | | -0.253738 |
| 5 7 | 1 1 | 18 | | 0.082044 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.451989 |
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | -0.819076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.055096
Printed all double excitations greater than 0.192261
*******************************************************************************
--------------------------
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 0.3738502727 10.1729834072
2 1.2620378760 34.3417975313
3 1.6112749163 43.8450208159
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.614904651877538
@@ 3 2 -197.726717048571004
@@ 3 3 -197.377480008247744
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1715 %
Double Excitation Contribution (+/-): 0.1626 % / 0.6659 %
||T1||/||T2|| : 10.9411
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 | | 0.982234 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.036698 |
| 5 5 3 1 | 6 6 1 2 | 13 12 | (-) 1370 | 0.018945 |
| 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.028830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.199170
Printed all double excitations greater than 0.018204
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.3418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5427 %
Double Excitation Contribution (+/-): 0.2935 % / 1.1637 %
||T1||/||T2|| : 8.2232
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 | | 0.965235 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | 0.030345 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 606 | 0.031899 |
| 7 5 5 5 | 1 2 2 2 | 15 27 | (-) 613 | 0.024758 |
| 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | 0.028730 |
| 7 5 1 1 | 2 2 1 3 | 2 14 | (+) 1405 | 0.027594 |
| 7 5 1 1 | 2 2 1 3 | 2 14 | (-) 1405 | -0.025686 |
| 3 1 5 5 | 2 2 2 2 | 17 29 | (-) 1765 | 0.043807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.198537
Printed all double excitations greater than 0.024144
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 43.8450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.3209 %
Double Excitation Contribution (+/-): 1.2124 % / 73.4667 %
||T1||/||T2|| : 0.5823
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 | | 0.119203 |
| 3 1 | 1 3 | 5 | | 0.465882 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | -0.427613 |
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | 0.713213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.100640
Printed all double excitations greater than 0.172834
*******************************************************************************
--------------------------
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 1.0208930371 27.7799126701
2 1.5082905712 41.0426742327
3 1.5209976740 41.3884520902
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.967861887457730
@@ 4 2 -197.480464353387276
@@ 4 3 -197.467757250547493
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.7799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2938 %
Double Excitation Contribution : 99.7062 %
||T1||/||T2|| : 0.0543
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | -0.037002 |
| 7 6 | 1 1 | 10 | | -0.037002 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.936618 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.283550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.010841
Printed all double excitations greater than 0.199706
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 41.0427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0828 %
Double Excitation Contribution : 1.9172 %
||T1||/||T2|| : 7.1526
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 | | 0.216029 |
| 3 2 | 1 1 | 4 | | -0.216029 |
| 6 7 | 1 1 | 12 | | 0.666121 |
| 7 6 | 1 1 | 10 | | -0.666121 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | -0.034184 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | 0.034184 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | -0.028378 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | 0.028378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.198074
Printed all double excitations greater than 0.027692
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.3885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1224 %
Double Excitation Contribution : 2.8776 %
||T1||/||T2|| : 5.8096
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 | | 0.671415 |
| 7 6 | 1 1 | 10 | | 0.671415 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.037251 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.061263 |
| 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | 0.036286 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | 0.036286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9536
Printed all single excitations greater than 0.197101
Printed all double excitations greater than 0.033927
*******************************************************************************
--------------------------
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 0.9921806941 26.9986100741
2 1.4578811102 39.6709630233
3 1.5074201116 41.0189878215
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.996574230423761
@@ 4 2 -197.530873814325417
@@ 4 3 -197.481334813005901
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.9986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1407 %
Double Excitation Contribution (+/-): 0.1153 % / 98.7440 %
||T1||/||T2|| : 0.1074
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 | | 0.073239 |
| 7 6 | 1 1 | 10 | | -0.073239 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | -0.944539 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | 0.235672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.021360
Printed all double excitations greater than 0.198856
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 39.6710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5097 %
Double Excitation Contribution (+/-): 0.1119 % / 0.3785 %
||T1||/||T2|| : 14.2460
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 | | 0.291056 |
| 3 2 | 1 1 | 4 | | 0.291056 |
| 6 7 | 1 1 | 12 | | 0.642432 |
| 7 6 | 1 1 | 10 | | 0.642432 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | -0.014425 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | -0.014425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9976
Printed all single excitations greater than 0.199509
Printed all double excitations greater than 0.014005
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.0190 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1012 %
Double Excitation Contribution (+/-): 0.1619 % / 0.7370 %
||T1||/||T2|| : 10.5003
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 | | -0.229558 |
| 3 2 | 1 1 | 4 | | 0.229558 |
| 6 7 | 1 1 | 12 | | -0.665417 |
| 7 6 | 1 1 | 10 | | 0.665417 |
+-----------------------------------------------------------------------------+
| 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | 0.037149 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.199099
Printed all double excitations greater than 0.018961
*******************************************************************************
--------------------------
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 0.8914723937 24.2581978163
2 1.3639400381 37.1146964155
3 1.4622672973 39.7903172452
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.097282530912480
@@ 5 2 -197.624814886491379
@@ 5 3 -197.526487627243711
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.2582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6746 %
Double Excitation Contribution : 3.3254 %
||T1||/||T2|| : 5.3918
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 | | 0.952085 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.109899 |
| 5 1 1 1 | 1 4 3 3 | 13 14 | 481 | -0.052600 |
| 2 1 6 1 | 2 3 1 3 | 34 13 | 466 | -0.040562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.196646
Printed all double excitations greater than 0.036471
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.1147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9183 %
Double Excitation Contribution : 3.0817 %
||T1||/||T2|| : 5.6080
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 | | 0.691798 |
| 3 7 | 1 1 | 35 | | -0.691798 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 4 3 1 3 | 4 13 | 436 | 0.043167 |
| 5 1 1 1 | 6 3 1 3 | 6 13 | 438 | -0.043167 |
| 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.046132 |
| 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | 0.046132 |
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.050889 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | -0.050889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.196894
Printed all double excitations greater than 0.035109
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.7903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3206 %
Double Excitation Contribution : 10.6794 %
||T1||/||T2|| : 2.8920
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 | | 0.569850 |
| 3 7 | 1 1 | 35 | | 0.569850 |
| 5 1 | 1 2 | 7 | | -0.293729 |
| 5 1 | 2 3 | 14 | | -0.355504 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | -0.069832 |
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.178276 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.178276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.189019
Printed all double excitations greater than 0.065359
*******************************************************************************
--------------------------
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 0.6800422822 18.5048918208
2 1.1856511167 32.2632080753
3 1.1877911119 32.3214403082
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.308712642337667
@@ 5 2 -197.803103807874720
@@ 5 3 -197.800963812628709
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.5049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4407 %
Double Excitation Contribution (+/-): 0.1198 % / 0.4395 %
||T1||/||T2|| : 13.3341
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 | | 0.979913 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.016055 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.199440
Printed all double excitations greater than 0.014957
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.2632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.0348 %
Double Excitation Contribution (+/-): 0.1324 % / 93.8328 %
||T1||/||T2|| : 0.2534
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 | | 0.171747 |
| 3 7 | 1 1 | 35 | | -0.171747 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | 0.672274 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.672274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.049132
Printed all double excitations greater than 0.193871
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.3214 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.2726 %
Double Excitation Contribution (+/-): 0.1418 % / 79.5855 %
||T1||/||T2|| : 0.5043
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 | | -0.305442 |
| 3 7 | 1 1 | 35 | | -0.305442 |
| 5 1 | 1 2 | 7 | | -0.092532 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | -0.618579 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.618579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.090050
Printed all double excitations greater than 0.178580
*******************************************************************************
--------------------------
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 0.7370887845 20.0572061123
2 1.4171711135 38.5631876617
3 1.4577274221 39.6667809549
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.251666140052293
@@ 6 2 -197.571583811030536
@@ 6 3 -197.531027502513041
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.0572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9085 %
Double Excitation Contribution : 6.0915 %
||T1||/||T2|| : 3.9263
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 | | 0.957957 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.078122 |
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.168690 |
| 1 1 5 2 | 1 3 2 1 | 28 9 | 316 | -0.054935 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.066398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.193813
Printed all double excitations greater than 0.049362
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 38.5632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.2867 %
Double Excitation Contribution : 89.7133 %
||T1||/||T2|| : 0.3386
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 | | -0.211418 |
| 1 6 | 2 1 | 19 | | 0.115376 |
| 5 2 | 1 1 | 7 | | 0.156694 |
| 5 2 | 2 1 | 8 | | -0.132538 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | -0.900562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.064146
Printed all double excitations greater than 0.189434
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.6668 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6286 %
Double Excitation Contribution : 11.3714 %
||T1||/||T2|| : 2.7918
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 | | 0.873518 |
| 1 6 | 2 1 | 19 | | -0.228079 |
| 5 2 | 2 1 | 8 | | 0.260004 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | -0.247144 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.109133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.188285
Printed all double excitations greater than 0.067443
*******************************************************************************
--------------------------
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 0.6882426011 18.7280338470
2 1.3526512648 36.8075132697
3 1.4174248459 38.5700920718
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.300512323510446
@@ 6 2 -197.636103659725904
@@ 6 3 -197.571330078621060
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.7280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7856 %
Double Excitation Contribution (+/-): 0.1614 % / 1.0530 %
||T1||/||T2|| : 9.0191
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 | | 0.980299 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.063760 |
| 1 1 5 2 | 1 3 2 1 | 28 9 | (-) 316 | -0.026213 |
| 3 4 7 3 | 1 1 1 1 | 35 12 | (-) 431 | -0.022920 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.031954 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.024166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.198782
Printed all double excitations greater than 0.022040
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.8075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.7259 %
Double Excitation Contribution (+/-): 1.4542 % / 81.8199 %
||T1||/||T2|| : 0.4482
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 | | -0.234402 |
| 1 6 | 2 1 | 19 | | 0.212720 |
| 5 2 | 1 1 | 7 | | 0.196278 |
| 5 2 | 2 1 | 8 | | -0.139401 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | -0.864106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9512
Printed all single excitations greater than 0.081795
Printed all double excitations greater than 0.182509
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.5701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7773 %
Double Excitation Contribution (+/-): 0.1786 % / 1.0441 %
||T1||/||T2|| : 8.9882
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 | | 0.904929 |
| 5 2 | 2 1 | 8 | | 0.385379 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | -0.049895 |
| 5 1 1 2 | 6 3 1 1 | 6 9 | (-) 294 | -0.034831 |
| 1 1 5 2 | 1 3 2 1 | 28 9 | (-) 316 | -0.025929 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.022549 |
| 4 5 7 5 | 1 2 1 2 | 23 27 | (-) 1449 | 0.025162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198774
Printed all double excitations greater than 0.022115
*******************************************************************************
--------------------------
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 0.7370887845 20.0572061123
2 1.4171711135 38.5631876617
3 1.4577274221 39.6667809549
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.251666140052293
@@ 7 2 -197.571583811030536
@@ 7 3 -197.531027502513041
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.0572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9085 %
Double Excitation Contribution : 6.0915 %
||T1||/||T2|| : 3.9263
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 | | 0.957957 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.078122 |
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.168690 |
| 1 1 5 3 | 2 2 2 1 | 29 9 | 317 | -0.054935 |
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.066398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.193813
Printed all double excitations greater than 0.049362
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 38.5632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.2867 %
Double Excitation Contribution : 89.7133 %
||T1||/||T2|| : 0.3386
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 | | -0.211418 |
| 1 7 | 2 1 | 20 | | 0.115376 |
| 5 3 | 1 1 | 8 | | 0.156694 |
| 5 3 | 2 1 | 9 | | -0.132538 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | -0.900562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.064146
Printed all double excitations greater than 0.189434
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.6668 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6286 %
Double Excitation Contribution : 11.3714 %
||T1||/||T2|| : 2.7918
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 | | 0.873518 |
| 1 7 | 2 1 | 20 | | -0.228079 |
| 5 3 | 2 1 | 9 | | 0.260004 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | -0.247144 |
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.109133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.188285
Printed all double excitations greater than 0.067443
*******************************************************************************
--------------------------
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 0.6882426011 18.7280338470
2 1.3526512648 36.8075132697
3 1.4174248459 38.5700920718
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.300512323510446
@@ 7 2 -197.636103659725904
@@ 7 3 -197.571330078621031
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.7280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7856 %
Double Excitation Contribution (+/-): 0.1614 % / 1.0530 %
||T1||/||T2|| : 9.0191
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 | | 0.980299 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.063760 |
| 1 1 5 3 | 2 2 2 1 | 29 9 | (-) 317 | -0.026213 |
| 5 7 1 5 | 4 2 2 1 | 10 14 | (-) 478 | -0.022920 |
| 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.031954 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.024166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.198782
Printed all double excitations greater than 0.022040
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.8075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.7259 %
Double Excitation Contribution (+/-): 1.4542 % / 81.8199 %
||T1||/||T2|| : 0.4482
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 | | -0.234402 |
| 1 7 | 2 1 | 20 | | 0.212720 |
| 5 3 | 1 1 | 8 | | 0.196278 |
| 5 3 | 2 1 | 9 | | -0.139401 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | -0.864106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9512
Printed all single excitations greater than 0.081795
Printed all double excitations greater than 0.182509
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.5701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7773 %
Double Excitation Contribution (+/-): 0.1786 % / 1.0441 %
||T1||/||T2|| : 8.9882
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 | | 0.904929 |
| 5 3 | 2 1 | 9 | | 0.385379 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | -0.049895 |
| 5 1 1 3 | 1 2 2 1 | 7 9 | (-) 295 | -0.034831 |
| 1 1 5 3 | 2 2 2 1 | 29 9 | (-) 317 | -0.025929 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.022549 |
| 5 5 3 5 | 5 4 1 2 | 12 29 | (-) 1783 | 0.025162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198774
Printed all double excitations greater than 0.022115
*******************************************************************************
--------------------------
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 1.1805950080 32.1256243593
2 1.3599938015 37.0073138554
3 1.3639400377 37.1146964059
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.808159916557258
@@ 8 2 -197.628761123083393
@@ 8 3 -197.624814886843666
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.1256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0443 %
Double Excitation Contribution : 98.9557 %
||T1||/||T2|| : 0.1027
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 | | 0.070260 |
| 3 6 | 1 1 | 10 | | -0.070260 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.690433 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.690433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.020438
Printed all double excitations greater than 0.198953
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.0073 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9496 %
Double Excitation Contribution : 3.0504 %
||T1||/||T2|| : 5.6376
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 | | -0.690453 |
| 3 6 | 1 1 | 10 | | 0.690453 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.043018 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | -0.043018 |
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.063876 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.063876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.196926
Printed all double excitations greater than 0.034931
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.1147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9183 %
Double Excitation Contribution : 3.0817 %
||T1||/||T2|| : 5.6080
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 | | 0.691798 |
| 3 6 | 1 1 | 10 | | 0.691798 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.043167 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | 0.043167 |
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.050889 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.050889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.196894
Printed all double excitations greater than 0.035109
*******************************************************************************
--------------------------
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 1.1856511493 32.2632089625
2 1.3182881639 35.8724457284
3 1.3543571766 36.8539334897
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.803103775269761
@@ 8 2 -197.670466760630006
@@ 8 3 -197.634397747978284
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.2632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.0348 %
Double Excitation Contribution (+/-): 0.1323 % / 93.8328 %
||T1||/||T2|| : 0.2534
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 | | -0.171747 |
| 3 6 | 1 1 | 10 | | -0.171747 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | -0.672275 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.672275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.049132
Printed all double excitations greater than 0.193871
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.8724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9625 %
Double Excitation Contribution (+/-): 0.2009 % / 0.8366 %
||T1||/||T2|| : 9.7664
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 | | 0.691808 |
| 3 6 | 1 1 | 10 | | 0.691808 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.020709 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.020709 |
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | -0.040562 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.040562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.198960
Printed all double excitations greater than 0.020372
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.8539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7586 %
Double Excitation Contribution (+/-): 0.2577 % / 0.9838 %
||T1||/||T2|| : 8.9192
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 | | 0.696742 |
| 3 6 | 1 1 | 10 | | -0.696742 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.039119 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.039119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.198755
Printed all double excitations greater than 0.022284
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 : -198.9887549245681271
Iter. 1: Coupled cluster CC3 energy : -198.9937444522718408
Iter. 2: Coupled cluster CC3 energy : -198.9936062963000438
Iter. 3: Coupled cluster CC3 energy : -198.9937556338529419
Iter. 4: Coupled cluster CC3 energy : -198.9937544147468031
Iter. 5: Coupled cluster CC3 energy : -198.9937513340418604
Iter. 6: Coupled cluster CC3 energy : -198.9937512290256620
Iter. 7: Coupled cluster CC3 energy : -198.9937513119368191
Iter. 8: Coupled cluster CC3 energy : -198.9937513077706797
CC3 energy converged to within 0.10D-07 is -198.993751307771
Final 2-norm of the CC vector function: 1.00761137D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.6079666013
Total RSTAR energy: -198.9887549246
Total CC3 energy: -198.9937513078
+--------------------------------------------+
! 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= 1.232440
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8861558156 24.1135263690
2 0.9058692430 24.6499560144
3 1.2196749198 33.1890428540
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.107595492140945
@@ 1 2 -198.087882064802812
@@ 1 3 -197.774076387968847
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.1135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3398 %
Double Excitation Contribution : 99.6602 %
||T1||/||T2|| : 0.0584
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 | | -0.039163 |
| 7 7 | 1 1 | 34 | | 0.039163 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.661098 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.661098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9366
Printed all single excitations greater than 0.011658
Printed all double excitations greater than 0.199660
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.6500 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.3366 %
Double Excitation Contribution : 95.6634 %
||T1||/||T2|| : 0.2129
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | -0.197781 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.639891 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.639891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9263
Printed all single excitations greater than 0.041649
Printed all double excitations greater than 0.195615
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.1890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5359 %
Double Excitation Contribution : 11.4641 %
||T1||/||T2|| : 2.7790
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 | | 0.928140 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 3 | 13 13 | 1364 | 0.207399 |
| 5 5 1 1 | 2 1 3 3 | 14 13 | 1377 | -0.084256 |
| 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.108793 |
| 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | -0.108793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.188187
Printed all double excitations greater than 0.067717
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= 1.219675
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.886502 24.122949
2 0.906180 24.658409
3 1.219707 33.189910
Converged root to diff. -0.000032 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -197.774044510066602
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.1229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3403 %
Double Excitation Contribution : 99.6597 %
||T1||/||T2|| : 0.0584
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 | | -0.039199 |
| 7 7 | 1 1 | 34 | | 0.039199 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.661052 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.661052 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9365
Printed all single excitations greater than 0.011667
Printed all double excitations greater than 0.199659
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.6584 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.3428 %
Double Excitation Contribution : 95.6572 %
||T1||/||T2|| : 0.2131
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 | | -0.197924 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.639838 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.639838 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9263
Printed all single excitations greater than 0.041679
Printed all double excitations greater than 0.195609
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.1899 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5429 %
Double Excitation Contribution : 11.4571 %
||T1||/||T2|| : 2.7800
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 | | 0.928179 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 3 | 13 13 | 1364 | 0.207308 |
| 5 5 1 1 | 2 1 3 3 | 14 13 | 1377 | -0.084235 |
| 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.108732 |
| 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | -0.108732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.188194
Printed all double excitations greater than 0.067697
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= 0.906180
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.894385 24.337443
2 0.913295 24.852021
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= 0.913295
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.894216 24.332852
2 0.913144 24.847913
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= 0.913144
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.894219 24.332946
2 0.913147 24.847996
Converged root to diff. -0.000003 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -198.080604236405861
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.3329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3502 %
Double Excitation Contribution : 99.6498 %
||T1||/||T2|| : 0.0593
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 | | -0.039811 |
| 7 7 | 1 1 | 34 | | 0.039811 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.660042 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.660042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9351
Printed all single excitations greater than 0.011836
Printed all double excitations greater than 0.199649
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.8480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.4885 %
Double Excitation Contribution : 95.5115 %
||T1||/||T2|| : 0.2168
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 | | -0.201283 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.638585 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.638585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9253
Printed all single excitations greater than 0.042372
Printed all double excitations greater than 0.195460
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.894219
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.894665 24.345079
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.894665
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.894655 24.344803
Converged root to diff. 0.000010 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -198.099096216093955
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.3448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3507 %
Double Excitation Contribution : 99.6493 %
||T1||/||T2|| : 0.0593
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 | | -0.039837 |
| 7 7 | 1 1 | 34 | | 0.039837 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.659995 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.659995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9351
Printed all single excitations greater than 0.011844
Printed all double excitations greater than 0.199649
--------------------------
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= 1.457880
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1404048061 31.0319933328
2 1.3855764645 37.7034535266
3 1.4565030634 39.6334644612
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.853346501701509
@@ 1 2 -197.608174843312781
@@ 1 3 -197.537248244367618
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.0320 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7695 %
Double Excitation Contribution (+/-): 0.2028 % / 1.0277 %
||T1||/||T2|| : 8.9593
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 | | 0.968435 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.035638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.198766
Printed all double excitations greater than 0.022185
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.7035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5874 %
Double Excitation Contribution (+/-): 0.1195 % / 0.2931 %
||T1||/||T2|| : 15.5350
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 | | 0.344149 |
| 3 3 | 1 1 | 18 | | 0.344149 |
| 6 6 | 1 1 | 32 | | 0.591546 |
| 7 7 | 1 1 | 34 | | 0.591546 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 16 11 | (+) 131 | -0.003040 |
| 3 1 3 1 | 1 1 1 3 | 18 11 | (+) 164 | -0.003040 |
| 5 1 5 1 | 1 1 2 3 | 26 11 | (+) 336 | -0.004441 |
| 5 1 5 1 | 2 1 2 3 | 27 11 | (-) 362 | -0.002630 |
| 6 1 6 1 | 1 1 1 3 | 32 11 | (+) 507 | -0.005706 |
| 6 1 6 1 | 1 1 1 3 | 32 11 | (-) 507 | 0.004885 |
| 7 1 7 1 | 1 1 1 3 | 34 11 | (+) 572 | -0.005706 |
| 7 1 7 1 | 1 1 1 3 | 34 11 | (-) 572 | 0.004885 |
| 3 2 3 2 | 1 1 1 1 | 18 16 | (+) 169 | -0.004297 |
| 6 2 6 2 | 1 1 1 1 | 32 16 | (-) 512 | 0.005296 |
| 6 2 6 2 | 1 2 1 1 | 32 17 | (+) 513 | -0.002880 |
| 7 2 7 2 | 1 1 1 1 | 34 16 | (+) 577 | -0.007437 |
| 7 2 7 2 | 1 1 1 1 | 34 16 | (-) 577 | 0.003793 |
| 6 3 6 3 | 1 1 1 1 | 32 18 | (+) 514 | -0.007437 |
| 6 3 6 3 | 1 1 1 1 | 32 18 | (-) 514 | 0.003793 |
| 7 3 7 3 | 1 1 1 1 | 34 18 | (-) 579 | 0.005296 |
| 7 3 7 3 | 1 2 1 1 | 34 19 | (+) 580 | -0.002880 |
| 6 5 6 5 | 1 1 1 2 | 32 26 | (+) 522 | -0.002656 |
| 6 5 6 5 | 1 1 1 2 | 32 26 | (-) 522 | 0.003046 |
| 6 5 6 5 | 1 2 1 2 | 32 27 | (-) 523 | 0.004215 |
| 6 5 6 5 | 1 3 1 2 | 32 28 | (+) 524 | 0.003126 |
| 7 5 7 5 | 1 1 1 2 | 34 26 | (+) 587 | -0.002656 |
| 7 5 7 5 | 1 1 1 2 | 34 26 | (-) 587 | 0.003046 |
| 7 5 7 5 | 1 2 1 2 | 34 27 | (-) 588 | 0.004215 |
| 7 5 7 5 | 1 3 1 2 | 34 28 | (+) 589 | 0.003126 |
| 7 6 7 6 | 1 1 1 1 | 34 32 | (+) 593 | -0.011790 |
| 6 2 5 1 | 1 2 2 3 | 15 6 | (-) 741 | -0.004780 |
| 5 2 6 1 | 1 1 1 2 | 17 3 | (+) 769 | -0.003411 |
| 5 2 6 1 | 1 1 1 2 | 17 3 | (-) 769 | -0.007483 |
| 5 2 6 1 | 1 1 1 3 | 17 5 | (+) 771 | 0.003425 |
| 5 2 6 1 | 1 1 1 3 | 17 5 | (-) 771 | 0.007356 |
| 5 2 6 1 | 2 1 1 3 | 18 5 | (-) 788 | -0.002941 |
| 5 2 6 1 | 1 2 1 3 | 17 6 | (-) 772 | 0.004273 |
| 6 1 5 2 | 1 2 2 1 | 15 8 | (+) 743 | 0.003767 |
| 6 1 5 2 | 1 3 2 1 | 15 9 | (-) 744 | -0.004436 |
| 6 1 5 2 | 1 4 2 1 | 15 10 | (-) 745 | -0.002643 |
| 5 1 6 2 | 1 3 1 1 | 17 9 | (-) 775 | 0.003010 |
| 6 4 5 3 | 1 1 2 1 | 15 12 | (-) 747 | -0.004436 |
| 5 4 6 3 | 1 1 1 1 | 17 12 | (-) 778 | 0.003010 |
| 5 6 6 5 | 1 1 1 2 | 17 15 | (-) 781 | -0.009478 |
| 5 6 6 5 | 4 1 1 2 | 20 15 | (-) 835 | -0.004926 |
| 8 6 7 5 | 1 1 1 2 | 23 15 | (-) 898 | 0.004926 |
| 5 5 6 6 | 2 1 1 1 | 18 17 | (-) 800 | 0.007218 |
| 5 5 6 6 | 4 1 1 1 | 20 17 | (-) 837 | 0.002637 |
| 8 5 7 6 | 1 1 1 1 | 23 17 | (-) 900 | -0.002637 |
| 7 3 5 1 | 1 2 2 3 | 15 6 | (-) 1017 | -0.004780 |
| 5 3 7 1 | 1 1 1 2 | 18 3 | (+) 1062 | -0.003411 |
| 5 3 7 1 | 1 1 1 2 | 18 3 | (-) 1062 | -0.007483 |
| 5 3 7 1 | 1 1 1 3 | 18 5 | (+) 1064 | 0.003425 |
| 5 3 7 1 | 1 1 1 3 | 18 5 | (-) 1064 | 0.007356 |
| 5 3 7 1 | 2 1 1 3 | 19 5 | (-) 1082 | -0.002941 |
| 5 3 7 1 | 1 2 1 3 | 18 6 | (-) 1065 | 0.004273 |
| 7 4 5 2 | 1 1 2 1 | 15 7 | (-) 1018 | -0.004436 |
| 5 4 7 2 | 1 1 1 1 | 18 7 | (-) 1066 | 0.003010 |
| 7 1 5 3 | 1 2 2 1 | 15 9 | (+) 1020 | 0.003767 |
| 7 1 5 3 | 1 3 2 1 | 15 10 | (-) 1021 | 0.004436 |
| 7 1 5 3 | 1 4 2 1 | 15 11 | (-) 1022 | -0.002643 |
| 5 1 7 3 | 1 3 1 1 | 18 10 | (-) 1069 | -0.003010 |
| 8 7 6 5 | 1 1 1 2 | 17 15 | (-) 1057 | 0.004926 |
| 5 7 7 5 | 1 1 1 2 | 18 15 | (-) 1074 | -0.009478 |
| 5 7 7 5 | 4 1 1 2 | 21 15 | (-) 1131 | 0.004926 |
| 5 8 7 6 | 1 1 1 1 | 18 17 | (-) 1076 | 0.002637 |
| 5 5 7 7 | 2 1 1 1 | 19 18 | (-) 1095 | 0.007218 |
| 5 5 7 7 | 4 1 1 1 | 21 18 | (-) 1134 | -0.002637 |
| 6 3 7 2 | 1 1 1 1 | 12 4 | (+) 1252 | 0.005088 |
| 7 2 6 3 | 1 1 1 1 | 10 6 | (+) 1233 | 0.005088 |
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | -0.006329 |
| 5 5 1 1 | 2 1 3 3 | 14 13 | (-) 1377 | 0.003971 |
| 6 5 2 1 | 1 1 1 2 | 19 7 | (-) 1451 | 0.007164 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1457 | 0.011506 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1457 | -0.012292 |
| 6 5 2 1 | 1 2 1 3 | 19 14 | (+) 1458 | -0.005649 |
| 6 5 2 1 | 1 2 1 3 | 19 14 | (-) 1458 | 0.007512 |
| 7 5 3 1 | 1 1 1 2 | 21 7 | (-) 1490 | 0.007164 |
| 7 5 3 1 | 1 1 1 3 | 21 13 | (+) 1496 | 0.011506 |
| 7 5 3 1 | 1 1 1 3 | 21 13 | (-) 1496 | -0.012292 |
| 7 5 3 1 | 1 2 1 3 | 21 14 | (+) 1497 | -0.005649 |
| 7 5 3 1 | 1 2 1 3 | 21 14 | (-) 1497 | 0.007512 |
| 1 5 5 1 | 2 1 2 2 | 29 7 | (-) 1686 | 0.003476 |
| 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | 0.007054 |
| 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | 0.007054 |
| 7 6 3 2 | 1 1 1 1 | 21 19 | (+) 1502 | -0.005721 |
| 1 6 5 2 | 1 1 2 1 | 28 19 | (-) 1670 | -0.003140 |
| 2 6 6 2 | 1 1 1 1 | 33 19 | (-) 1820 | -0.007742 |
| 3 6 7 2 | 1 1 1 1 | 35 19 | (-) 1887 | -0.006021 |
| 1 7 5 3 | 1 1 2 1 | 28 21 | (-) 1672 | -0.003140 |
| 2 7 6 3 | 1 1 1 1 | 33 21 | (-) 1822 | -0.006021 |
| 3 7 7 3 | 1 1 1 1 | 35 21 | (-) 1889 | -0.007742 |
| 5 6 2 1 | 1 1 1 2 | 7 3 | (-) 1963 | -0.006137 |
| 5 6 2 1 | 4 1 1 2 | 10 3 | (-) 1987 | -0.002731 |
| 5 6 2 1 | 1 1 1 3 | 7 5 | (-) 1965 | 0.005255 |
| 5 6 2 1 | 2 1 1 3 | 8 5 | (-) 1972 | -0.003072 |
| 8 6 3 1 | 1 1 1 2 | 13 3 | (-) 2020 | 0.002731 |
| 1 6 6 1 | 3 1 1 2 | 20 3 | (-) 2132 | 0.003371 |
| 1 6 6 1 | 4 1 1 2 | 21 3 | (-) 2152 | 0.002834 |
| 4 6 7 1 | 1 1 1 2 | 23 3 | (-) 2195 | 0.003371 |
| 2 5 5 2 | 1 1 2 1 | 16 7 | (-) 2066 | 0.006658 |
| 1 2 6 5 | 3 1 1 2 | 20 16 | (-) 2145 | 0.002877 |
| 4 2 7 5 | 1 1 1 2 | 23 16 | (-) 2208 | 0.002877 |
| 8 7 2 1 | 1 1 1 2 | 7 3 | (-) 2239 | 0.002731 |
| 5 7 3 1 | 1 1 1 2 | 8 3 | (-) 2246 | -0.006137 |
| 5 7 3 1 | 4 1 1 2 | 11 3 | (-) 2273 | 0.002731 |
| 5 7 3 1 | 1 1 1 3 | 8 5 | (-) 2248 | 0.005255 |
| 5 7 3 1 | 2 1 1 3 | 9 5 | (-) 2256 | -0.003072 |
| 4 7 6 1 | 1 1 1 2 | 18 3 | (-) 2371 | 0.003371 |
| 1 7 7 1 | 3 1 1 2 | 21 3 | (-) 2428 | -0.003371 |
| 1 7 7 1 | 4 1 1 2 | 22 3 | (-) 2449 | 0.002834 |
| 3 5 5 3 | 1 1 2 1 | 16 8 | (-) 2343 | 0.006658 |
| 4 3 6 5 | 1 1 1 2 | 18 16 | (-) 2384 | 0.002877 |
| 1 3 7 5 | 3 1 1 2 | 21 16 | (-) 2441 | -0.002877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.199587
Printed all double excitations greater than 0.002570
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.6335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4639 %
Double Excitation Contribution (+/-): 0.1262 % / 0.4099 %
||T1||/||T2|| : 13.6205
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 | | -0.298901 |
| 3 3 | 1 1 | 18 | | 0.298901 |
| 6 6 | 1 1 | 32 | | -0.638640 |
| 7 7 | 1 1 | 34 | | 0.638640 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 34 32 | (-) 593 | 0.016485 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1457 | 0.015685 |
| 7 5 3 1 | 1 1 1 3 | 21 13 | (-) 1496 | -0.015685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9976
Printed all single excitations greater than 0.199463
Printed all double excitations greater than 0.014644
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= 1.456503
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.140404 31.031980
2 1.385577 37.703455
3 1.456503 39.633460
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -197.537248392386431
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.0320 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7695 %
Double Excitation Contribution (+/-): 0.2028 % / 1.0277 %
||T1||/||T2|| : 8.9593
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 | | 0.968435 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.035638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.198766
Printed all double excitations greater than 0.022185
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.7035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5874 %
Double Excitation Contribution (+/-): 0.1195 % / 0.2931 %
||T1||/||T2|| : 15.5350
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 | | 0.344149 |
| 3 3 | 1 1 | 18 | | 0.344149 |
| 6 6 | 1 1 | 32 | | 0.591546 |
| 7 7 | 1 1 | 34 | | 0.591546 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 16 11 | (+) 131 | -0.003040 |
| 3 1 3 1 | 1 1 1 3 | 18 11 | (+) 164 | -0.003040 |
| 5 1 5 1 | 1 1 2 3 | 26 11 | (+) 336 | -0.004441 |
| 5 1 5 1 | 2 1 2 3 | 27 11 | (-) 362 | -0.002630 |
| 6 1 6 1 | 1 1 1 3 | 32 11 | (+) 507 | -0.005706 |
| 6 1 6 1 | 1 1 1 3 | 32 11 | (-) 507 | 0.004885 |
| 7 1 7 1 | 1 1 1 3 | 34 11 | (+) 572 | -0.005706 |
| 7 1 7 1 | 1 1 1 3 | 34 11 | (-) 572 | 0.004885 |
| 3 2 3 2 | 1 1 1 1 | 18 16 | (+) 169 | -0.004297 |
| 6 2 6 2 | 1 1 1 1 | 32 16 | (-) 512 | 0.005296 |
| 6 2 6 2 | 1 2 1 1 | 32 17 | (+) 513 | -0.002880 |
| 7 2 7 2 | 1 1 1 1 | 34 16 | (+) 577 | -0.007437 |
| 7 2 7 2 | 1 1 1 1 | 34 16 | (-) 577 | 0.003793 |
| 6 3 6 3 | 1 1 1 1 | 32 18 | (+) 514 | -0.007437 |
| 6 3 6 3 | 1 1 1 1 | 32 18 | (-) 514 | 0.003793 |
| 7 3 7 3 | 1 1 1 1 | 34 18 | (-) 579 | 0.005296 |
| 7 3 7 3 | 1 2 1 1 | 34 19 | (+) 580 | -0.002880 |
| 6 5 6 5 | 1 1 1 2 | 32 26 | (+) 522 | -0.002656 |
| 6 5 6 5 | 1 1 1 2 | 32 26 | (-) 522 | 0.003046 |
| 6 5 6 5 | 1 2 1 2 | 32 27 | (-) 523 | 0.004215 |
| 6 5 6 5 | 1 3 1 2 | 32 28 | (+) 524 | 0.003126 |
| 7 5 7 5 | 1 1 1 2 | 34 26 | (+) 587 | -0.002656 |
| 7 5 7 5 | 1 1 1 2 | 34 26 | (-) 587 | 0.003046 |
| 7 5 7 5 | 1 2 1 2 | 34 27 | (-) 588 | 0.004215 |
| 7 5 7 5 | 1 3 1 2 | 34 28 | (+) 589 | 0.003126 |
| 7 6 7 6 | 1 1 1 1 | 34 32 | (+) 593 | -0.011790 |
| 6 2 5 1 | 1 2 2 3 | 15 6 | (-) 741 | -0.004780 |
| 5 2 6 1 | 1 1 1 2 | 17 3 | (+) 769 | -0.003411 |
| 5 2 6 1 | 1 1 1 2 | 17 3 | (-) 769 | -0.007483 |
| 5 2 6 1 | 1 1 1 3 | 17 5 | (+) 771 | 0.003425 |
| 5 2 6 1 | 1 1 1 3 | 17 5 | (-) 771 | 0.007356 |
| 5 2 6 1 | 2 1 1 3 | 18 5 | (-) 788 | -0.002941 |
| 5 2 6 1 | 1 2 1 3 | 17 6 | (-) 772 | 0.004273 |
| 6 1 5 2 | 1 2 2 1 | 15 8 | (+) 743 | 0.003767 |
| 6 1 5 2 | 1 3 2 1 | 15 9 | (-) 744 | -0.004436 |
| 6 1 5 2 | 1 4 2 1 | 15 10 | (-) 745 | -0.002643 |
| 5 1 6 2 | 1 3 1 1 | 17 9 | (-) 775 | 0.003010 |
| 6 4 5 3 | 1 1 2 1 | 15 12 | (-) 747 | -0.004436 |
| 5 4 6 3 | 1 1 1 1 | 17 12 | (-) 778 | 0.003010 |
| 5 6 6 5 | 1 1 1 2 | 17 15 | (-) 781 | -0.009478 |
| 5 6 6 5 | 4 1 1 2 | 20 15 | (-) 835 | -0.004926 |
| 8 6 7 5 | 1 1 1 2 | 23 15 | (-) 898 | 0.004926 |
| 5 5 6 6 | 2 1 1 1 | 18 17 | (-) 800 | 0.007218 |
| 5 5 6 6 | 4 1 1 1 | 20 17 | (-) 837 | 0.002637 |
| 8 5 7 6 | 1 1 1 1 | 23 17 | (-) 900 | -0.002637 |
| 7 3 5 1 | 1 2 2 3 | 15 6 | (-) 1017 | -0.004780 |
| 5 3 7 1 | 1 1 1 2 | 18 3 | (+) 1062 | -0.003411 |
| 5 3 7 1 | 1 1 1 2 | 18 3 | (-) 1062 | -0.007483 |
| 5 3 7 1 | 1 1 1 3 | 18 5 | (+) 1064 | 0.003425 |
| 5 3 7 1 | 1 1 1 3 | 18 5 | (-) 1064 | 0.007356 |
| 5 3 7 1 | 2 1 1 3 | 19 5 | (-) 1082 | -0.002941 |
| 5 3 7 1 | 1 2 1 3 | 18 6 | (-) 1065 | 0.004273 |
| 7 4 5 2 | 1 1 2 1 | 15 7 | (-) 1018 | -0.004436 |
| 5 4 7 2 | 1 1 1 1 | 18 7 | (-) 1066 | 0.003010 |
| 7 1 5 3 | 1 2 2 1 | 15 9 | (+) 1020 | 0.003767 |
| 7 1 5 3 | 1 3 2 1 | 15 10 | (-) 1021 | 0.004436 |
| 7 1 5 3 | 1 4 2 1 | 15 11 | (-) 1022 | -0.002643 |
| 5 1 7 3 | 1 3 1 1 | 18 10 | (-) 1069 | -0.003010 |
| 8 7 6 5 | 1 1 1 2 | 17 15 | (-) 1057 | 0.004926 |
| 5 7 7 5 | 1 1 1 2 | 18 15 | (-) 1074 | -0.009478 |
| 5 7 7 5 | 4 1 1 2 | 21 15 | (-) 1131 | 0.004926 |
| 5 8 7 6 | 1 1 1 1 | 18 17 | (-) 1076 | 0.002637 |
| 5 5 7 7 | 2 1 1 1 | 19 18 | (-) 1095 | 0.007218 |
| 5 5 7 7 | 4 1 1 1 | 21 18 | (-) 1134 | -0.002637 |
| 6 3 7 2 | 1 1 1 1 | 12 4 | (+) 1252 | 0.005088 |
| 7 2 6 3 | 1 1 1 1 | 10 6 | (+) 1233 | 0.005088 |
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | -0.006329 |
| 5 5 1 1 | 2 1 3 3 | 14 13 | (-) 1377 | 0.003971 |
| 6 5 2 1 | 1 1 1 2 | 19 7 | (-) 1451 | 0.007164 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1457 | 0.011506 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1457 | -0.012292 |
| 6 5 2 1 | 1 2 1 3 | 19 14 | (+) 1458 | -0.005649 |
| 6 5 2 1 | 1 2 1 3 | 19 14 | (-) 1458 | 0.007512 |
| 7 5 3 1 | 1 1 1 2 | 21 7 | (-) 1490 | 0.007164 |
| 7 5 3 1 | 1 1 1 3 | 21 13 | (+) 1496 | 0.011506 |
| 7 5 3 1 | 1 1 1 3 | 21 13 | (-) 1496 | -0.012292 |
| 7 5 3 1 | 1 2 1 3 | 21 14 | (+) 1497 | -0.005649 |
| 7 5 3 1 | 1 2 1 3 | 21 14 | (-) 1497 | 0.007512 |
| 1 5 5 1 | 2 1 2 2 | 29 7 | (-) 1686 | 0.003476 |
| 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | 0.007054 |
| 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | 0.007054 |
| 7 6 3 2 | 1 1 1 1 | 21 19 | (+) 1502 | -0.005721 |
| 1 6 5 2 | 1 1 2 1 | 28 19 | (-) 1670 | -0.003140 |
| 2 6 6 2 | 1 1 1 1 | 33 19 | (-) 1820 | -0.007742 |
| 3 6 7 2 | 1 1 1 1 | 35 19 | (-) 1887 | -0.006021 |
| 1 7 5 3 | 1 1 2 1 | 28 21 | (-) 1672 | -0.003140 |
| 2 7 6 3 | 1 1 1 1 | 33 21 | (-) 1822 | -0.006021 |
| 3 7 7 3 | 1 1 1 1 | 35 21 | (-) 1889 | -0.007742 |
| 5 6 2 1 | 1 1 1 2 | 7 3 | (-) 1963 | -0.006137 |
| 5 6 2 1 | 4 1 1 2 | 10 3 | (-) 1987 | -0.002731 |
| 5 6 2 1 | 1 1 1 3 | 7 5 | (-) 1965 | 0.005255 |
| 5 6 2 1 | 2 1 1 3 | 8 5 | (-) 1972 | -0.003072 |
| 8 6 3 1 | 1 1 1 2 | 13 3 | (-) 2020 | 0.002731 |
| 1 6 6 1 | 3 1 1 2 | 20 3 | (-) 2132 | 0.003371 |
| 1 6 6 1 | 4 1 1 2 | 21 3 | (-) 2152 | 0.002834 |
| 4 6 7 1 | 1 1 1 2 | 23 3 | (-) 2195 | 0.003371 |
| 2 5 5 2 | 1 1 2 1 | 16 7 | (-) 2066 | 0.006658 |
| 1 2 6 5 | 3 1 1 2 | 20 16 | (-) 2145 | 0.002877 |
| 4 2 7 5 | 1 1 1 2 | 23 16 | (-) 2208 | 0.002877 |
| 8 7 2 1 | 1 1 1 2 | 7 3 | (-) 2239 | 0.002731 |
| 5 7 3 1 | 1 1 1 2 | 8 3 | (-) 2246 | -0.006137 |
| 5 7 3 1 | 4 1 1 2 | 11 3 | (-) 2273 | 0.002731 |
| 5 7 3 1 | 1 1 1 3 | 8 5 | (-) 2248 | 0.005255 |
| 5 7 3 1 | 2 1 1 3 | 9 5 | (-) 2256 | -0.003072 |
| 4 7 6 1 | 1 1 1 2 | 18 3 | (-) 2371 | 0.003371 |
| 1 7 7 1 | 3 1 1 2 | 21 3 | (-) 2428 | -0.003371 |
| 1 7 7 1 | 4 1 1 2 | 22 3 | (-) 2449 | 0.002834 |
| 3 5 5 3 | 1 1 2 1 | 16 8 | (-) 2343 | 0.006658 |
| 4 3 6 5 | 1 1 1 2 | 18 16 | (-) 2384 | 0.002877 |
| 1 3 7 5 | 3 1 1 2 | 21 16 | (-) 2441 | -0.002877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.199587
Printed all double excitations greater than 0.002570
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.6335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4639 %
Double Excitation Contribution (+/-): 0.1262 % / 0.4099 %
||T1||/||T2|| : 13.6205
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 | | -0.298901 |
| 3 3 | 1 1 | 18 | | 0.298901 |
| 6 6 | 1 1 | 32 | | -0.638640 |
| 7 7 | 1 1 | 34 | | 0.638640 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 34 32 | (-) 593 | 0.016485 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1457 | 0.015685 |
| 7 5 3 1 | 1 1 1 3 | 21 13 | (-) 1496 | -0.015685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9976
Printed all single excitations greater than 0.199463
Printed all double excitations greater than 0.014644
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= 1.385577
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.140431 31.032710
2 1.385597 37.704019
Converged root to diff. -0.000021 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -197.608154070432050
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.0327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7709 %
Double Excitation Contribution (+/-): 0.2026 % / 1.0265 %
||T1||/||T2|| : 8.9644
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 | | 0.968441 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.035613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.198767
Printed all double excitations greater than 0.022173
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.7040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5878 %
Double Excitation Contribution (+/-): 0.1194 % / 0.2928 %
||T1||/||T2|| : 15.5441
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 | | 0.344104 |
| 3 3 | 1 1 | 18 | | 0.344104 |
| 6 6 | 1 1 | 32 | | 0.591567 |
| 7 7 | 1 1 | 34 | | 0.591567 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 16 11 | (+) 131 | -0.003036 |
| 3 1 3 1 | 1 1 1 3 | 18 11 | (+) 164 | -0.003036 |
| 5 1 5 1 | 1 1 2 3 | 26 11 | (+) 336 | -0.004438 |
| 5 1 5 1 | 2 1 2 3 | 27 11 | (-) 362 | -0.002629 |
| 6 1 6 1 | 1 1 1 3 | 32 11 | (+) 507 | -0.005705 |
| 6 1 6 1 | 1 1 1 3 | 32 11 | (-) 507 | 0.004884 |
| 7 1 7 1 | 1 1 1 3 | 34 11 | (+) 572 | -0.005705 |
| 7 1 7 1 | 1 1 1 3 | 34 11 | (-) 572 | 0.004884 |
| 3 2 3 2 | 1 1 1 1 | 18 16 | (+) 169 | -0.004303 |
| 6 2 6 2 | 1 1 1 1 | 32 16 | (-) 512 | 0.005290 |
| 6 2 6 2 | 1 2 1 1 | 32 17 | (+) 513 | -0.002878 |
| 7 2 7 2 | 1 1 1 1 | 34 16 | (+) 577 | -0.007435 |
| 7 2 7 2 | 1 1 1 1 | 34 16 | (-) 577 | 0.003788 |
| 6 3 6 3 | 1 1 1 1 | 32 18 | (+) 514 | -0.007435 |
| 6 3 6 3 | 1 1 1 1 | 32 18 | (-) 514 | 0.003788 |
| 7 3 7 3 | 1 1 1 1 | 34 18 | (-) 579 | 0.005290 |
| 7 3 7 3 | 1 2 1 1 | 34 19 | (+) 580 | -0.002878 |
| 6 5 6 5 | 1 1 1 2 | 32 26 | (+) 522 | -0.002659 |
| 6 5 6 5 | 1 1 1 2 | 32 26 | (-) 522 | 0.003048 |
| 6 5 6 5 | 1 2 1 2 | 32 27 | (-) 523 | 0.004212 |
| 6 5 6 5 | 1 3 1 2 | 32 28 | (+) 524 | 0.003126 |
| 7 5 7 5 | 1 1 1 2 | 34 26 | (+) 587 | -0.002659 |
| 7 5 7 5 | 1 1 1 2 | 34 26 | (-) 587 | 0.003048 |
| 7 5 7 5 | 1 2 1 2 | 34 27 | (-) 588 | 0.004212 |
| 7 5 7 5 | 1 3 1 2 | 34 28 | (+) 589 | 0.003126 |
| 7 6 7 6 | 1 1 1 1 | 34 32 | (+) 593 | -0.011784 |
| 6 2 5 1 | 1 2 2 3 | 15 6 | (-) 741 | -0.004779 |
| 5 2 6 1 | 1 1 1 2 | 17 3 | (+) 769 | -0.003408 |
| 5 2 6 1 | 1 1 1 2 | 17 3 | (-) 769 | -0.007481 |
| 5 2 6 1 | 1 1 1 3 | 17 5 | (+) 771 | 0.003412 |
| 5 2 6 1 | 1 1 1 3 | 17 5 | (-) 771 | 0.007350 |
| 5 2 6 1 | 2 1 1 3 | 18 5 | (-) 788 | -0.002941 |
| 5 2 6 1 | 1 2 1 3 | 17 6 | (-) 772 | 0.004272 |
| 6 1 5 2 | 1 2 2 1 | 15 8 | (+) 743 | 0.003764 |
| 6 1 5 2 | 1 3 2 1 | 15 9 | (-) 744 | -0.004435 |
| 6 1 5 2 | 1 4 2 1 | 15 10 | (-) 745 | -0.002643 |
| 5 1 6 2 | 1 3 1 1 | 17 9 | (-) 775 | 0.003010 |
| 6 4 5 3 | 1 1 2 1 | 15 12 | (-) 747 | -0.004435 |
| 5 4 6 3 | 1 1 1 1 | 17 12 | (-) 778 | 0.003010 |
| 5 6 6 5 | 1 1 1 2 | 17 15 | (-) 781 | -0.009473 |
| 5 6 6 5 | 4 1 1 2 | 20 15 | (-) 835 | -0.004925 |
| 8 6 7 5 | 1 1 1 2 | 23 15 | (-) 898 | 0.004925 |
| 5 5 6 6 | 2 1 1 1 | 18 17 | (-) 800 | 0.007213 |
| 5 5 6 6 | 4 1 1 1 | 20 17 | (-) 837 | 0.002637 |
| 8 5 7 6 | 1 1 1 1 | 23 17 | (-) 900 | -0.002637 |
| 7 3 5 1 | 1 2 2 3 | 15 6 | (-) 1017 | -0.004779 |
| 5 3 7 1 | 1 1 1 2 | 18 3 | (+) 1062 | -0.003408 |
| 5 3 7 1 | 1 1 1 2 | 18 3 | (-) 1062 | -0.007481 |
| 5 3 7 1 | 1 1 1 3 | 18 5 | (+) 1064 | 0.003412 |
| 5 3 7 1 | 1 1 1 3 | 18 5 | (-) 1064 | 0.007350 |
| 5 3 7 1 | 2 1 1 3 | 19 5 | (-) 1082 | -0.002941 |
| 5 3 7 1 | 1 2 1 3 | 18 6 | (-) 1065 | 0.004272 |
| 7 4 5 2 | 1 1 2 1 | 15 7 | (-) 1018 | -0.004435 |
| 5 4 7 2 | 1 1 1 1 | 18 7 | (-) 1066 | 0.003010 |
| 7 1 5 3 | 1 2 2 1 | 15 9 | (+) 1020 | 0.003764 |
| 7 1 5 3 | 1 3 2 1 | 15 10 | (-) 1021 | 0.004435 |
| 7 1 5 3 | 1 4 2 1 | 15 11 | (-) 1022 | -0.002643 |
| 5 1 7 3 | 1 3 1 1 | 18 10 | (-) 1069 | -0.003010 |
| 8 7 6 5 | 1 1 1 2 | 17 15 | (-) 1057 | 0.004925 |
| 5 7 7 5 | 1 1 1 2 | 18 15 | (-) 1074 | -0.009473 |
| 5 7 7 5 | 4 1 1 2 | 21 15 | (-) 1131 | 0.004925 |
| 5 8 7 6 | 1 1 1 1 | 18 17 | (-) 1076 | 0.002637 |
| 5 5 7 7 | 2 1 1 1 | 19 18 | (-) 1095 | 0.007213 |
| 5 5 7 7 | 4 1 1 1 | 21 18 | (-) 1134 | -0.002637 |
| 6 3 7 2 | 1 1 1 1 | 12 4 | (+) 1252 | 0.005086 |
| 7 2 6 3 | 1 1 1 1 | 10 6 | (+) 1233 | 0.005086 |
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | -0.006326 |
| 5 5 1 1 | 2 1 3 3 | 14 13 | (-) 1377 | 0.003971 |
| 6 5 2 1 | 1 1 1 2 | 19 7 | (-) 1451 | 0.007160 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1457 | 0.011491 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1457 | -0.012277 |
| 6 5 2 1 | 1 2 1 3 | 19 14 | (+) 1458 | -0.005645 |
| 6 5 2 1 | 1 2 1 3 | 19 14 | (-) 1458 | 0.007507 |
| 7 5 3 1 | 1 1 1 2 | 21 7 | (-) 1490 | 0.007160 |
| 7 5 3 1 | 1 1 1 3 | 21 13 | (+) 1496 | 0.011491 |
| 7 5 3 1 | 1 1 1 3 | 21 13 | (-) 1496 | -0.012277 |
| 7 5 3 1 | 1 2 1 3 | 21 14 | (+) 1497 | -0.005645 |
| 7 5 3 1 | 1 2 1 3 | 21 14 | (-) 1497 | 0.007507 |
| 1 5 5 1 | 2 1 2 2 | 29 7 | (-) 1686 | 0.003475 |
| 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | 0.007038 |
| 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | 0.007038 |
| 7 6 3 2 | 1 1 1 1 | 21 19 | (+) 1502 | -0.005718 |
| 1 6 5 2 | 1 1 2 1 | 28 19 | (-) 1670 | -0.003139 |
| 2 6 6 2 | 1 1 1 1 | 33 19 | (-) 1820 | -0.007732 |
| 3 6 7 2 | 1 1 1 1 | 35 19 | (-) 1887 | -0.006013 |
| 1 7 5 3 | 1 1 2 1 | 28 21 | (-) 1672 | -0.003139 |
| 2 7 6 3 | 1 1 1 1 | 33 21 | (-) 1822 | -0.006013 |
| 3 7 7 3 | 1 1 1 1 | 35 21 | (-) 1889 | -0.007732 |
| 5 6 2 1 | 1 1 1 2 | 7 3 | (-) 1963 | -0.006134 |
| 5 6 2 1 | 4 1 1 2 | 10 3 | (-) 1987 | -0.002731 |
| 5 6 2 1 | 1 1 1 3 | 7 5 | (-) 1965 | 0.005255 |
| 5 6 2 1 | 2 1 1 3 | 8 5 | (-) 1972 | -0.003071 |
| 8 6 3 1 | 1 1 1 2 | 13 3 | (-) 2020 | 0.002731 |
| 1 6 6 1 | 3 1 1 2 | 20 3 | (-) 2132 | 0.003371 |
| 1 6 6 1 | 4 1 1 2 | 21 3 | (-) 2152 | 0.002834 |
| 4 6 7 1 | 1 1 1 2 | 23 3 | (-) 2195 | 0.003371 |
| 2 5 5 2 | 1 1 2 1 | 16 7 | (-) 2066 | 0.006656 |
| 1 2 6 5 | 3 1 1 2 | 20 16 | (-) 2145 | 0.002877 |
| 4 2 7 5 | 1 1 1 2 | 23 16 | (-) 2208 | 0.002877 |
| 8 7 2 1 | 1 1 1 2 | 7 3 | (-) 2239 | 0.002731 |
| 5 7 3 1 | 1 1 1 2 | 8 3 | (-) 2246 | -0.006134 |
| 5 7 3 1 | 4 1 1 2 | 11 3 | (-) 2273 | 0.002731 |
| 5 7 3 1 | 1 1 1 3 | 8 5 | (-) 2248 | 0.005255 |
| 5 7 3 1 | 2 1 1 3 | 9 5 | (-) 2256 | -0.003071 |
| 4 7 6 1 | 1 1 1 2 | 18 3 | (-) 2371 | 0.003371 |
| 1 7 7 1 | 3 1 1 2 | 21 3 | (-) 2428 | -0.003371 |
| 1 7 7 1 | 4 1 1 2 | 22 3 | (-) 2449 | 0.002834 |
| 3 5 5 3 | 1 1 2 1 | 16 8 | (-) 2343 | 0.006656 |
| 4 3 6 5 | 1 1 1 2 | 18 16 | (-) 2384 | 0.002877 |
| 1 3 7 5 | 3 1 1 2 | 21 16 | (-) 2441 | -0.002877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.199587
Printed all double excitations greater than 0.002568
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.140431
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.140513 31.034942
Converged root to diff. -0.000082 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -197.853238146080059
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.0349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7762 %
Double Excitation Contribution (+/-): 0.2018 % / 1.0220 %
||T1||/||T2|| : 8.9839
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 | | 0.968490 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.035502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.198772
Printed all double excitations greater than 0.022126
*******************************************************************************
--------------------------
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= 1.646212
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4408481019 11.9960870785
2 1.2902682986 35.1099864063
3 1.5254398973 41.5093311349
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.552903205888754
@@ 2 2 -197.703483009201790
@@ 2 3 -197.468311410460871
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7283 %
Double Excitation Contribution : 3.2717 %
||T1||/||T2|| : 5.4374
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 | | 0.971834 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | -0.052393 |
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.098337 |
| 1 5 6 1 | 2 5 1 2 | 19 11 | 1353 | -0.036419 |
| 1 5 6 1 | 4 5 1 2 | 21 11 | 1355 | -0.036399 |
| 4 5 7 1 | 1 4 1 2 | 23 10 | 1334 | -0.041736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.196701
Printed all double excitations greater than 0.036175
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.1100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4361 %
Double Excitation Contribution : 6.5639 %
||T1||/||T2|| : 3.7729
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 | | 0.948844 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.082504 |
| 5 5 6 5 | 3 6 1 1 | 19 25 | 571 | -0.063991 |
| 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | -0.092770 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | -0.065625 |
| 5 5 2 1 | 6 6 1 2 | 12 12 | 1369 | 0.056371 |
| 6 1 1 5 | 2 1 2 2 | 4 28 | 1729 | -0.104410 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.193325
Printed all double excitations greater than 0.051240
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.5093 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8535 %
Double Excitation Contribution : 98.1465 %
||T1||/||T2|| : 0.1374
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.028390 |
| 2 1 | 1 3 | 5 | | -0.083458 |
| 5 6 | 1 1 | 17 | | 0.085855 |
| 5 6 | 2 1 | 18 | | 0.043682 |
| 5 6 | 3 1 | 19 | | -0.028155 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.457452 |
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | -0.850664 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.027228
Printed all double excitations greater than 0.198138
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= 1.525440
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.440899 11.997472
2 1.290261 35.109774
3 1.528139 41.582779
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= 1.528139
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.440898 11.997452
2 1.290262 35.109821
3 1.528080 41.581167
Converged root to diff. 0.000059 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -197.465671505590791
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7374 %
Double Excitation Contribution : 3.2626 %
||T1||/||T2|| : 5.4453
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 | | 0.971895 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | -0.052360 |
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.098078 |
| 1 5 6 1 | 2 5 1 2 | 19 11 | 1353 | -0.036368 |
| 1 5 6 1 | 4 5 1 2 | 21 11 | 1355 | -0.036349 |
| 4 5 7 1 | 1 4 1 2 | 23 10 | 1334 | -0.041660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.196710
Printed all double excitations greater than 0.036125
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.1098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4775 %
Double Excitation Contribution : 6.5225 %
||T1||/||T2|| : 3.7857
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 | | 0.949116 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.081858 |
| 5 5 6 5 | 3 6 1 1 | 19 25 | 571 | -0.063873 |
| 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | -0.092441 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | -0.065380 |
| 5 5 2 1 | 6 6 1 2 | 12 12 | 1369 | 0.056201 |
| 6 1 1 5 | 2 1 2 2 | 4 28 | 1729 | -0.104059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.193368
Printed all double excitations greater than 0.051078
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.5812 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8830 %
Double Excitation Contribution : 98.1170 %
||T1||/||T2|| : 0.1385
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 | | 0.028336 |
| 2 1 | 1 3 | 5 | | -0.084937 |
| 5 6 | 1 1 | 17 | | 0.085930 |
| 5 6 | 2 1 | 18 | | 0.043960 |
| 5 6 | 3 1 | 19 | | -0.028376 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.458406 |
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | -0.849932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.027444
Printed all double excitations greater than 0.198108
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= 1.290262
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.440996 12.000125
2 1.290250 35.109491
Converged root to diff. 0.000012 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -197.703501213595359
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7542 %
Double Excitation Contribution : 3.2458 %
||T1||/||T2|| : 5.4598
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 | | 0.972007 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | -0.052298 |
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.097598 |
| 1 5 6 1 | 2 5 1 2 | 19 11 | 1353 | -0.036279 |
| 1 5 6 1 | 4 5 1 2 | 21 11 | 1355 | -0.036256 |
| 4 5 7 1 | 1 4 1 2 | 23 10 | 1334 | -0.041522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.196727
Printed all double excitations greater than 0.036032
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.1095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5523 %
Double Excitation Contribution : 6.4477 %
||T1||/||T2|| : 3.8091
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 | | 0.949604 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.080710 |
| 5 5 6 5 | 3 6 1 1 | 19 25 | 571 | -0.063659 |
| 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | -0.091821 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | -0.064939 |
| 5 5 2 1 | 6 6 1 2 | 12 12 | 1369 | 0.055911 |
| 6 1 1 5 | 2 1 2 2 | 4 28 | 1729 | -0.103429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.193445
Printed all double excitations greater than 0.050785
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.440996
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.441327 12.009107
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.441327
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.441326 12.009104
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 -198.552424831773806
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0091 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8029 %
Double Excitation Contribution : 3.1971 %
||T1||/||T2|| : 5.5026
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 | | 0.972334 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | -0.052095 |
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.096217 |
| 1 5 6 1 | 2 5 1 2 | 19 11 | 1353 | -0.036026 |
| 1 5 6 1 | 4 5 1 2 | 21 11 | 1355 | -0.035987 |
| 4 5 7 1 | 1 4 1 2 | 23 10 | 1334 | -0.041118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.196777
Printed all double excitations greater than 0.035761
*******************************************************************************
--------------------------
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= 1.611275
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3736344616 10.1671108892
2 1.2621738249 34.3454968880
3 1.4954423396 40.6930560675
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.620116846152229
@@ 2 2 -197.731577482912542
@@ 2 3 -197.498308968140577
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0775 %
Double Excitation Contribution (+/-): 0.1729 % / 0.7497 %
||T1||/||T2|| : 10.3633
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 | | 0.981248 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.041522 |
| 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.030493 |
| 4 5 7 1 | 1 4 1 2 | 23 10 | (-) 1334 | 0.020358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.199075
Printed all double excitations greater than 0.019210
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.3455 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1848 %
Double Excitation Contribution (+/-): 0.3483 % / 1.4669 %
||T1||/||T2|| : 7.3546
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 | | 0.960861 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | 0.041492 |
| 5 5 6 5 | 3 6 1 1 | 19 25 | (-) 571 | 0.035521 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | 0.034859 |
| 5 5 2 1 | 6 6 1 2 | 12 12 | (+) 1369 | 0.030686 |
| 5 5 2 1 | 6 6 1 2 | 12 12 | (-) 1369 | -0.028863 |
| 6 1 1 5 | 2 1 2 2 | 4 28 | (-) 1729 | 0.049984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.198176
Printed all double excitations greater than 0.026946
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.6931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.7990 %
Double Excitation Contribution (+/-): 1.4537 % / 92.7473 %
||T1||/||T2|| : 0.2481
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 | | 0.080190 |
| 2 1 | 1 3 | 5 | | 0.183606 |
| 5 6 | 1 1 | 17 | | 0.084524 |
| 5 6 | 2 1 | 18 | | 0.059890 |
| 5 6 | 3 1 | 19 | | -0.067626 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | -0.472070 |
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | 0.810220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.048162
Printed all double excitations greater than 0.194114
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= 1.495442
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.373673 10.168160
2 1.262169 34.345368
3 1.497891 40.759684
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= 1.497891
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.373674 10.168177
2 1.262173 34.345483
3 1.497843 40.758369
Converged root to diff. 0.000048 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -197.495908744356285
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0800 %
Double Excitation Contribution (+/-): 0.1726 % / 0.7475 %
||T1||/||T2|| : 10.3774
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 | | 0.981278 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.041397 |
| 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.030451 |
| 4 5 7 1 | 1 4 1 2 | 23 10 | (-) 1334 | 0.020326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.199078
Printed all double excitations greater than 0.019184
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.3455 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1956 %
Double Excitation Contribution (+/-): 0.3466 % / 1.4577 %
||T1||/||T2|| : 7.3771
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 | | 0.961000 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 1 1 2 | 1 26 | (-) 576 | 0.026879 |
| 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | 0.041087 |
| 5 5 6 5 | 3 6 1 1 | 19 25 | (-) 571 | 0.035426 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | 0.034731 |
| 5 5 2 1 | 6 6 1 2 | 12 12 | (+) 1369 | 0.030595 |
| 5 5 2 1 | 6 6 1 2 | 12 12 | (-) 1369 | -0.028769 |
| 6 1 1 5 | 2 1 2 2 | 4 28 | (-) 1729 | 0.049817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.198187
Printed all double excitations greater than 0.026865
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.7584 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.9297 %
Double Excitation Contribution (+/-): 1.4518 % / 92.6184 %
||T1||/||T2|| : 0.2511
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 | | 0.080532 |
| 2 1 | 1 3 | 5 | | 0.186451 |
| 5 6 | 1 1 | 17 | | 0.084599 |
| 5 6 | 2 1 | 18 | | 0.060689 |
| 5 6 | 3 1 | 19 | | -0.068233 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | -0.473085 |
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | 0.808775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.048702
Printed all double excitations greater than 0.193980
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= 1.262173
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.373752 10.170308
2 1.262166 34.345275
Converged root to diff. 0.000008 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -197.731585621292226
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0846 %
Double Excitation Contribution (+/-): 0.1721 % / 0.7433 %
||T1||/||T2|| : 10.4038
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 | | 0.981334 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.041173 |
| 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.030366 |
| 4 5 7 1 | 1 4 1 2 | 23 10 | (-) 1334 | 0.020268 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.199082
Printed all double excitations greater than 0.019136
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.3453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2156 %
Double Excitation Contribution (+/-): 0.3438 % / 1.4407 %
||T1||/||T2|| : 7.4189
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 | | 0.961256 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 1 1 2 | 1 26 | (-) 576 | 0.026773 |
| 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | 0.040339 |
| 5 5 6 5 | 3 6 1 1 | 19 25 | (-) 571 | 0.035253 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | 0.034483 |
| 5 5 2 1 | 6 6 1 2 | 12 12 | (+) 1369 | 0.030433 |
| 5 5 2 1 | 6 6 1 2 | 12 12 | (-) 1369 | -0.028595 |
| 6 1 1 5 | 2 1 2 2 | 4 28 | (-) 1729 | 0.049507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.198208
Printed all double excitations greater than 0.026717
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.373752
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.374044 10.178244
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.374044
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.374044 10.178245
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 -198.619707679121916
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0986 %
Double Excitation Contribution (+/-): 0.1707 % / 0.7307 %
||T1||/||T2|| : 10.4853
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 | | 0.981500 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.040471 |
| 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.030115 |
| 4 5 7 1 | 1 4 1 2 | 23 10 | (-) 1334 | 0.020080 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.199097
Printed all double excitations greater than 0.018988
*******************************************************************************
--------------------------
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= 1.646212
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4408481019 11.9960870785
2 1.2902682986 35.1099864063
3 1.5254398973 41.5093311349
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.552903205888754
@@ 3 2 -197.703483009201790
@@ 3 3 -197.468311410460899
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7283 %
Double Excitation Contribution : 3.2717 %
||T1||/||T2|| : 5.4374
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 | | 0.971834 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | -0.052393 |
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.098337 |
| 5 5 3 1 | 6 6 1 2 | 13 12 | 1370 | -0.041736 |
| 5 5 3 1 | 2 1 1 3 | 9 13 | 1389 | -0.036399 |
| 5 5 3 1 | 4 1 1 3 | 11 13 | 1391 | -0.036419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.196701
Printed all double excitations greater than 0.036175
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.1100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4361 %
Double Excitation Contribution : 6.5639 %
||T1||/||T2|| : 3.7729
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 | | 0.948844 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.065625 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | 606 | -0.063991 |
| 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | -0.092770 |
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.082504 |
| 7 5 1 1 | 2 2 1 3 | 2 14 | 1405 | 0.056371 |
| 3 1 5 5 | 2 2 2 2 | 17 29 | 1765 | -0.104410 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.193325
Printed all double excitations greater than 0.051240
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.5093 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8535 %
Double Excitation Contribution : 98.1465 %
||T1||/||T2|| : 0.1374
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.028390 |
| 3 1 | 1 3 | 5 | | -0.083458 |
| 5 7 | 1 1 | 18 | | 0.085855 |
| 5 7 | 2 1 | 19 | | 0.043682 |
| 5 7 | 3 1 | 20 | | -0.028155 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.457452 |
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | -0.850664 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.027228
Printed all double excitations greater than 0.198138
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= 1.525440
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.440899 11.997472
2 1.290261 35.109774
3 1.528139 41.582779
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= 1.528139
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.440898 11.997452
2 1.290262 35.109821
3 1.528080 41.581167
Converged root to diff. 0.000059 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -197.465671505590791
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7374 %
Double Excitation Contribution : 3.2626 %
||T1||/||T2|| : 5.4453
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 | | 0.971895 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | -0.052360 |
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.098078 |
| 5 5 3 1 | 6 6 1 2 | 13 12 | 1370 | -0.041660 |
| 5 5 3 1 | 2 1 1 3 | 9 13 | 1389 | -0.036349 |
| 5 5 3 1 | 4 1 1 3 | 11 13 | 1391 | -0.036368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.196710
Printed all double excitations greater than 0.036125
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.1098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4775 %
Double Excitation Contribution : 6.5225 %
||T1||/||T2|| : 3.7857
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 | | 0.949116 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.065380 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | 606 | -0.063873 |
| 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | -0.092441 |
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.081858 |
| 7 5 1 1 | 2 2 1 3 | 2 14 | 1405 | 0.056201 |
| 3 1 5 5 | 2 2 2 2 | 17 29 | 1765 | -0.104059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.193368
Printed all double excitations greater than 0.051078
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.5812 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8830 %
Double Excitation Contribution : 98.1170 %
||T1||/||T2|| : 0.1385
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 | | 0.028336 |
| 3 1 | 1 3 | 5 | | -0.084937 |
| 5 7 | 1 1 | 18 | | 0.085930 |
| 5 7 | 2 1 | 19 | | 0.043960 |
| 5 7 | 3 1 | 20 | | -0.028376 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.458406 |
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | -0.849932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.027444
Printed all double excitations greater than 0.198108
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= 1.290262
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.440996 12.000125
2 1.290250 35.109491
Converged root to diff. 0.000012 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -197.703501213595359
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7542 %
Double Excitation Contribution : 3.2458 %
||T1||/||T2|| : 5.4598
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 | | 0.972007 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | -0.052298 |
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.097598 |
| 5 5 3 1 | 6 6 1 2 | 13 12 | 1370 | -0.041522 |
| 5 5 3 1 | 2 1 1 3 | 9 13 | 1389 | -0.036256 |
| 5 5 3 1 | 4 1 1 3 | 11 13 | 1391 | -0.036279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.196727
Printed all double excitations greater than 0.036032
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.1095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5523 %
Double Excitation Contribution : 6.4477 %
||T1||/||T2|| : 3.8091
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 | | 0.949604 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.064939 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | 606 | -0.063659 |
| 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | -0.091821 |
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.080710 |
| 7 5 1 1 | 2 2 1 3 | 2 14 | 1405 | 0.055911 |
| 3 1 5 5 | 2 2 2 2 | 17 29 | 1765 | -0.103429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.193445
Printed all double excitations greater than 0.050785
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.440996
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.441327 12.009107
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.441327
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.441326 12.009104
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 -198.552424831773806
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0091 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8029 %
Double Excitation Contribution : 3.1971 %
||T1||/||T2|| : 5.5026
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 | | 0.972334 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | -0.052095 |
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.096217 |
| 5 5 3 1 | 6 6 1 2 | 13 12 | 1370 | -0.041118 |
| 5 5 3 1 | 2 1 1 3 | 9 13 | 1389 | -0.035987 |
| 5 5 3 1 | 4 1 1 3 | 11 13 | 1391 | -0.036026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.196777
Printed all double excitations greater than 0.035761
*******************************************************************************
--------------------------
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= 1.611275
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3736344616 10.1671108892
2 1.2621738249 34.3454968880
3 1.4954423396 40.6930560675
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.620116846152229
@@ 3 2 -197.731577482912542
@@ 3 3 -197.498308968140577
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0775 %
Double Excitation Contribution (+/-): 0.1729 % / 0.7497 %
||T1||/||T2|| : 10.3633
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 | | 0.981248 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.041522 |
| 5 5 3 1 | 6 6 1 2 | 13 12 | (-) 1370 | 0.020358 |
| 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.030493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.199075
Printed all double excitations greater than 0.019210
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.3455 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1848 %
Double Excitation Contribution (+/-): 0.3483 % / 1.4669 %
||T1||/||T2|| : 7.3546
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 | | 0.960861 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | 0.034859 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 606 | 0.035521 |
| 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | 0.041492 |
| 7 5 1 1 | 2 2 1 3 | 2 14 | (+) 1405 | 0.030686 |
| 7 5 1 1 | 2 2 1 3 | 2 14 | (-) 1405 | -0.028863 |
| 3 1 5 5 | 2 2 2 2 | 17 29 | (-) 1765 | 0.049984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.198176
Printed all double excitations greater than 0.026946
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.6931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.7990 %
Double Excitation Contribution (+/-): 1.4537 % / 92.7473 %
||T1||/||T2|| : 0.2481
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 | | 0.080190 |
| 3 1 | 1 3 | 5 | | 0.183606 |
| 5 7 | 1 1 | 18 | | 0.084524 |
| 5 7 | 2 1 | 19 | | 0.059890 |
| 5 7 | 3 1 | 20 | | -0.067626 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | -0.472070 |
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | 0.810220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.048162
Printed all double excitations greater than 0.194114
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= 1.495442
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.373673 10.168160
2 1.262169 34.345368
3 1.497891 40.759684
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= 1.497891
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.373674 10.168177
2 1.262173 34.345483
3 1.497843 40.758369
Converged root to diff. 0.000048 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -197.495908744356285
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0800 %
Double Excitation Contribution (+/-): 0.1726 % / 0.7475 %
||T1||/||T2|| : 10.3774
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 | | 0.981278 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.041397 |
| 5 5 3 1 | 6 6 1 2 | 13 12 | (-) 1370 | 0.020326 |
| 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.030451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.199078
Printed all double excitations greater than 0.019184
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.3455 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1956 %
Double Excitation Contribution (+/-): 0.3466 % / 1.4577 %
||T1||/||T2|| : 7.3771
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 | | 0.961000 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | 0.034731 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 606 | 0.035426 |
| 7 5 5 5 | 1 2 2 2 | 15 27 | (-) 613 | 0.026879 |
| 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | 0.041087 |
| 7 5 1 1 | 2 2 1 3 | 2 14 | (+) 1405 | 0.030595 |
| 7 5 1 1 | 2 2 1 3 | 2 14 | (-) 1405 | -0.028769 |
| 3 1 5 5 | 2 2 2 2 | 17 29 | (-) 1765 | 0.049817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.198187
Printed all double excitations greater than 0.026865
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.7584 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.9297 %
Double Excitation Contribution (+/-): 1.4518 % / 92.6184 %
||T1||/||T2|| : 0.2511
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 | | 0.080532 |
| 3 1 | 1 3 | 5 | | 0.186451 |
| 5 7 | 1 1 | 18 | | 0.084599 |
| 5 7 | 2 1 | 19 | | 0.060689 |
| 5 7 | 3 1 | 20 | | -0.068233 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | -0.473085 |
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | 0.808775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.048702
Printed all double excitations greater than 0.193980
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= 1.262173
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.373752 10.170308
2 1.262166 34.345275
Converged root to diff. 0.000008 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -197.731585621292226
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0846 %
Double Excitation Contribution (+/-): 0.1721 % / 0.7433 %
||T1||/||T2|| : 10.4038
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 | | 0.981334 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.041173 |
| 5 5 3 1 | 6 6 1 2 | 13 12 | (-) 1370 | 0.020268 |
| 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.030366 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.199082
Printed all double excitations greater than 0.019136
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.3453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2156 %
Double Excitation Contribution (+/-): 0.3438 % / 1.4407 %
||T1||/||T2|| : 7.4189
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 | | 0.961256 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | 0.034483 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 606 | 0.035253 |
| 7 5 5 5 | 1 2 2 2 | 15 27 | (-) 613 | 0.026773 |
| 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | 0.040339 |
| 7 5 1 1 | 2 2 1 3 | 2 14 | (+) 1405 | 0.030433 |
| 7 5 1 1 | 2 2 1 3 | 2 14 | (-) 1405 | -0.028595 |
| 3 1 5 5 | 2 2 2 2 | 17 29 | (-) 1765 | 0.049507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.198208
Printed all double excitations greater than 0.026717
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.373752
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.374044 10.178244
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.374044
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.374044 10.178245
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 -198.619707679121916
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0986 %
Double Excitation Contribution (+/-): 0.1707 % / 0.7307 %
||T1||/||T2|| : 10.4853
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 | | 0.981500 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.040471 |
| 5 5 3 1 | 6 6 1 2 | 13 12 | (-) 1370 | 0.020080 |
| 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.030115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.199097
Printed all double excitations greater than 0.018988
*******************************************************************************
--------------------------
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= 1.520998
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8777823444 23.8856726249
2 1.5074012180 41.0184737019
3 1.5188113532 41.3289592755
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.115968963419817
@@ 4 2 -197.486350089759782
@@ 4 3 -197.474939954529447
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.8857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1710 %
Double Excitation Contribution : 99.8290 %
||T1||/||T2|| : 0.0414
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 | | -0.027752 |
| 6 7 | 2 1 | 13 | | -0.008317 |
| 7 6 | 1 1 | 10 | | -0.027752 |
| 7 6 | 2 1 | 11 | | -0.008317 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.954174 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.222494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.008271
Printed all double excitations greater than 0.199829
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 41.0185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9084 %
Double Excitation Contribution : 2.0916 %
||T1||/||T2|| : 6.8419
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 | | 0.226477 |
| 3 2 | 1 1 | 4 | | -0.226477 |
| 6 7 | 1 1 | 12 | | 0.661984 |
| 7 6 | 1 1 | 10 | | -0.661984 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | -0.037462 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | 0.037462 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | -0.032979 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | 0.032979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.197897
Printed all double excitations greater than 0.028925
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.3290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2120 %
Double Excitation Contribution : 4.7880 %
||T1||/||T2|| : 4.4593
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 | | 0.202967 |
| 3 2 | 1 1 | 4 | | 0.202967 |
| 6 7 | 1 1 | 12 | | 0.659418 |
| 7 6 | 1 1 | 10 | | 0.659418 |
+-----------------------------------------------------------------------------+
| 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.139836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.195153
Printed all double excitations greater than 0.043763
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= 1.518811
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.877850 23.887526
2 1.507401 41.018463
3 1.518812 41.328987
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 -197.474938928103256
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.8875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1710 %
Double Excitation Contribution : 99.8290 %
||T1||/||T2|| : 0.0414
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 | | -0.027751 |
| 6 7 | 2 1 | 13 | | -0.008317 |
| 7 6 | 1 1 | 10 | | -0.027751 |
| 7 6 | 2 1 | 11 | | -0.008317 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.954174 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.222494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.008271
Printed all double excitations greater than 0.199829
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 41.0185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9084 %
Double Excitation Contribution : 2.0916 %
||T1||/||T2|| : 6.8419
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 | | 0.226477 |
| 3 2 | 1 1 | 4 | | -0.226477 |
| 6 7 | 1 1 | 12 | | 0.661984 |
| 7 6 | 1 1 | 10 | | -0.661984 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | -0.037462 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | 0.037462 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | -0.032979 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | 0.032979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.197897
Printed all double excitations greater than 0.028925
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.3290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2121 %
Double Excitation Contribution : 4.7879 %
||T1||/||T2|| : 4.4593
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 | | 0.202967 |
| 3 2 | 1 1 | 4 | | 0.202967 |
| 6 7 | 1 1 | 12 | | 0.659418 |
| 7 6 | 1 1 | 10 | | 0.659418 |
+-----------------------------------------------------------------------------+
| 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.139835 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.195153
Printed all double excitations greater than 0.043763
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= 1.507401
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.878204 23.897142
2 1.507399 41.018409
Converged root to diff. 0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -197.486352452440684
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.8971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1713 %
Double Excitation Contribution : 99.8287 %
||T1||/||T2|| : 0.0414
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 | | -0.027777 |
| 6 7 | 2 1 | 13 | | -0.008316 |
| 7 6 | 1 1 | 10 | | -0.027777 |
| 7 6 | 2 1 | 11 | | -0.008316 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.954099 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.222776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.008278
Printed all double excitations greater than 0.199829
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 41.0184 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9084 %
Double Excitation Contribution : 2.0916 %
||T1||/||T2|| : 6.8419
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 | | 0.226477 |
| 3 2 | 1 1 | 4 | | -0.226477 |
| 6 7 | 1 1 | 12 | | 0.661984 |
| 7 6 | 1 1 | 10 | | -0.661984 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | -0.037462 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | 0.037462 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | -0.032979 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | 0.032979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.197897
Printed all double excitations greater than 0.028925
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.878204
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.895038 24.355214
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.895038
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.894645 24.344541
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.894645
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.894655 24.344791
Converged root to diff. -0.000009 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -198.099096673884503
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.3448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1821 %
Double Excitation Contribution : 99.8179 %
||T1||/||T2|| : 0.0427
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | -0.028706 |
| 7 6 | 1 1 | 10 | | -0.028706 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.951219 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.233608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.008535
Printed all double excitations greater than 0.199818
*******************************************************************************
--------------------------
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= 1.507420
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8406272224 22.8746303252
2 1.4564897517 39.6331022312
3 1.5025221520 40.8857075616
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.153124085403590
@@ 4 2 -197.537261556075748
@@ 4 3 -197.491229155788545
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.8746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6299 %
Double Excitation Contribution (+/-): 0.1131 % / 99.2570 %
||T1||/||T2|| : 0.0796
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 | | 0.053354 |
| 6 7 | 2 1 | 13 | | 0.016725 |
| 7 6 | 1 1 | 10 | | -0.053354 |
| 7 6 | 2 1 | 11 | | -0.016725 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | -0.963278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.015873
Printed all double excitations greater than 0.199369
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 39.6331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4633 %
Double Excitation Contribution (+/-): 0.1264 % / 0.4103 %
||T1||/||T2|| : 13.6135
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 | | 0.298988 |
| 3 2 | 1 1 | 4 | | 0.298988 |
| 6 7 | 1 1 | 12 | | 0.638597 |
| 7 6 | 1 1 | 10 | | 0.638597 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | -0.015699 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | -0.015699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9974
Printed all single excitations greater than 0.199463
Printed all double excitations greater than 0.014652
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.8857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8105 %
Double Excitation Contribution (+/-): 0.1734 % / 4.0162 %
||T1||/||T2|| : 4.7822
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 | | -0.258419 |
| 3 2 | 1 1 | 4 | | 0.258419 |
| 6 7 | 1 1 | 12 | | -0.642035 |
| 7 6 | 1 1 | 10 | | 0.642035 |
+-----------------------------------------------------------------------------+
| 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | 0.179117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.195766
Printed all double excitations greater than 0.040937
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= 1.502522
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.840795 22.879205
2 1.456489 39.633087
3 1.502547 40.886397
Converged root to diff. -0.000025 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -197.491203830024006
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.8792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6303 %
Double Excitation Contribution (+/-): 0.1131 % / 99.2566 %
||T1||/||T2|| : 0.0796
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 | | 0.053373 |
| 6 7 | 2 1 | 13 | | 0.016725 |
| 7 6 | 1 1 | 10 | | -0.053373 |
| 7 6 | 2 1 | 11 | | -0.016725 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | -0.963251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.015879
Printed all double excitations greater than 0.199369
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 39.6331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4633 %
Double Excitation Contribution (+/-): 0.1264 % / 0.4103 %
||T1||/||T2|| : 13.6135
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 | | 0.298988 |
| 3 2 | 1 1 | 4 | | 0.298988 |
| 6 7 | 1 1 | 12 | | 0.638597 |
| 7 6 | 1 1 | 10 | | 0.638597 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | -0.015699 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | -0.015699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9974
Printed all single excitations greater than 0.199463
Printed all double excitations greater than 0.014652
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.8864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8469 %
Double Excitation Contribution (+/-): 0.1734 % / 3.9797 %
||T1||/||T2|| : 4.8040
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 | | -0.258359 |
| 3 2 | 1 1 | 4 | | 0.258359 |
| 6 7 | 1 1 | 12 | | -0.642201 |
| 7 6 | 1 1 | 10 | | 0.642201 |
+-----------------------------------------------------------------------------+
| 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | 0.178144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.195803
Printed all double excitations greater than 0.040758
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= 1.456489
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.842356 22.921672
2 1.456506 39.633536
Converged root to diff. -0.000016 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -197.537245616492498
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.9217 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6345 %
Double Excitation Contribution (+/-): 0.1131 % / 99.2524 %
||T1||/||T2|| : 0.0799
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 | | 0.053567 |
| 6 7 | 2 1 | 13 | | 0.016731 |
| 7 6 | 1 1 | 10 | | -0.053567 |
| 7 6 | 2 1 | 11 | | -0.016731 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | -0.963005 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.015931
Printed all double excitations greater than 0.199364
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 39.6335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4639 %
Double Excitation Contribution (+/-): 0.1262 % / 0.4099 %
||T1||/||T2|| : 13.6213
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 | | 0.298942 |
| 3 2 | 1 1 | 4 | | 0.298942 |
| 6 7 | 1 1 | 12 | | 0.638621 |
| 7 6 | 1 1 | 10 | | 0.638621 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | -0.015683 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | -0.015683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9974
Printed all single excitations greater than 0.199463
Printed all double excitations greater than 0.014643
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.842356
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.860131 23.405355
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.860131
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.859683 23.393171
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.859683
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.859694 23.393477
Converged root to diff. -0.000011 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -198.134056832802656
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.3935 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6784 %
Double Excitation Contribution (+/-): 0.1132 % / 99.2084 %
||T1||/||T2|| : 0.0826
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 | | 0.055550 |
| 6 7 | 2 1 | 13 | | 0.016778 |
| 7 6 | 1 1 | 10 | | -0.055550 |
| 7 6 | 2 1 | 11 | | -0.016778 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | -0.960310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.016473
Printed all double excitations greater than 0.199320
*******************************************************************************
--------------------------
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= 1.462267
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8860929892 24.1118167762
2 1.3557423382 36.8916256557
3 1.4037970582 38.1992611026
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.107658318520805
@@ 5 2 -197.638008969525117
@@ 5 3 -197.589954249604943
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.1118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2674 %
Double Excitation Contribution : 3.7326 %
||T1||/||T2|| : 5.0785
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 | | 0.952025 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.121432 |
| 5 1 1 1 | 1 4 3 3 | 13 14 | 481 | -0.056711 |
| 2 1 6 1 | 2 3 1 3 | 34 13 | 466 | -0.041174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.196232
Printed all double excitations greater than 0.038640
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.8916 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.0846 %
Double Excitation Contribution : 20.9154 %
||T1||/||T2|| : 1.9445
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 | | 0.623327 |
| 3 7 | 1 1 | 35 | | -0.623327 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.295019 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | -0.295019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.177859
Printed all double excitations greater than 0.091467
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.1993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.1538 %
Double Excitation Contribution : 69.8462 %
||T1||/||T2|| : 0.6571
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 | | 0.297261 |
| 3 7 | 1 1 | 35 | | 0.297261 |
| 5 1 | 1 2 | 7 | | -0.325047 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.561036 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.561036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.109825
Printed all double excitations greater than 0.167148
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= 1.403797
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.886198 24.114688
2 1.356274 36.906098
3 1.405692 38.250814
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= 1.405692
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.886195 24.114601
2 1.356257 36.905626
3 1.405631 38.249178
Converged root to diff. 0.000060 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -197.588119830134474
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.1146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2720 %
Double Excitation Contribution : 3.7280 %
||T1||/||T2|| : 5.0818
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 | | 0.952023 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.121306 |
| 5 1 1 1 | 1 4 3 3 | 13 14 | 481 | -0.056667 |
| 2 1 6 1 | 2 3 1 3 | 34 13 | 466 | -0.041164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.196237
Printed all double excitations greater than 0.038616
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.9056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.7521 %
Double Excitation Contribution : 19.2479 %
||T1||/||T2|| : 2.0483
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 | | 0.629944 |
| 3 7 | 1 1 | 35 | | -0.629944 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.280891 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | -0.280891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.179724
Printed all double excitations greater than 0.087745
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.2492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.1001 %
Double Excitation Contribution : 68.8999 %
||T1||/||T2|| : 0.6718
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 | | 0.303292 |
| 3 7 | 1 1 | 35 | | 0.303292 |
| 5 1 | 1 2 | 7 | | -0.326677 |
| 5 1 | 2 3 | 14 | | -0.112320 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.556835 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.556835 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.111535
Printed all double excitations greater than 0.166012
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= 1.356257
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.886282 24.116961
2 1.356659 36.916575
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= 1.356659
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.886281 24.116943
2 1.356656 36.916501
Converged root to diff. 0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -197.637094835222570
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.1169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2757 %
Double Excitation Contribution : 3.7243 %
||T1||/||T2|| : 5.0844
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 | | 0.952023 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.121207 |
| 5 1 1 1 | 1 4 3 3 | 13 14 | 481 | -0.056632 |
| 2 1 6 1 | 2 3 1 3 | 34 13 | 466 | -0.041157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.196240
Printed all double excitations greater than 0.038597
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.9165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.0208 %
Double Excitation Contribution : 17.9792 %
||T1||/||T2|| : 2.1359
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 | | 0.634933 |
| 3 7 | 1 1 | 35 | | -0.634933 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.269667 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | -0.269667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.181131
Printed all double excitations greater than 0.084804
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.886281
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.887026 24.137194
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.887026
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.887025 24.137167
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -198.106726729824231
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.1372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3096 %
Double Excitation Contribution : 3.6904 %
||T1||/||T2|| : 5.1085
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 | | 0.952018 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.120279 |
| 5 1 1 1 | 1 4 3 3 | 13 14 | 481 | -0.056314 |
| 2 1 6 1 | 2 3 1 3 | 34 13 | 466 | -0.041086 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.196275
Printed all double excitations greater than 0.038421
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5010
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.187791
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6787519506 18.4697801101
2 1.0812971556 29.4235923450
3 1.0856901921 29.5431329514
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.314999357203789
@@ 5 2 -197.912454152212234
@@ 5 3 -197.908061115627277
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.4698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4036 %
Double Excitation Contribution (+/-): 0.1246 % / 0.4718 %
||T1||/||T2|| : 12.9102
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 | | 0.979448 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 6 2 1 2 | 6 7 | (-) 222 | 0.015476 |
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.017760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.199403
Printed all double excitations greater than 0.015445
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.4236 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0768 %
Double Excitation Contribution (+/-): 0.1259 % / 97.7973 %
||T1||/||T2|| : 0.1456
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 | | 0.097366 |
| 3 7 | 1 1 | 35 | | -0.097366 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | 0.685959 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.685959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.028822
Printed all double excitations greater than 0.197912
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.5431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.9622 %
Double Excitation Contribution (+/-): 0.1239 % / 95.9139 %
||T1||/||T2|| : 0.2031
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | -0.129116 |
| 3 7 | 1 1 | 35 | | -0.129116 |
| 5 1 | 1 2 | 7 | | -0.057955 |
| 5 1 | 1 3 | 13 | | -0.040714 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | -0.679117 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.679117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.039811
Printed all double excitations greater than 0.195998
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.085690
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.678834 18.472007
2 1.083013 29.470287
3 1.087384 29.589230
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.087384
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.678833 18.471982
2 1.082986 29.469543
3 1.087358 29.588507
Converged root to diff. 0.000027 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -197.906393643125512
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.4720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4042 %
Double Excitation Contribution (+/-): 0.1245 % / 0.4713 %
||T1||/||T2|| : 12.9169
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 | | 0.979457 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 6 2 1 2 | 6 7 | (-) 222 | 0.015466 |
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.017739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.199403
Printed all double excitations greater than 0.015437
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.4695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.1079 %
Double Excitation Contribution (+/-): 0.1259 % / 97.7663 %
||T1||/||T2|| : 0.1467
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 | | 0.098161 |
| 3 7 | 1 1 | 35 | | -0.098161 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | 0.685851 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.685851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.029037
Printed all double excitations greater than 0.197881
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.5885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.0370 %
Double Excitation Contribution (+/-): 0.1239 % / 95.8391 %
||T1||/||T2|| : 0.2051
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 | | -0.130481 |
| 3 7 | 1 1 | 35 | | -0.130481 |
| 5 1 | 1 2 | 7 | | -0.058352 |
| 5 1 | 1 3 | 13 | | -0.040630 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | -0.678849 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.678849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.040184
Printed all double excitations greater than 0.195921
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= 1.082986
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.678835 18.472047
2 1.083057 29.471474
Converged root to diff. -0.000071 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -197.910694538283337
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.4720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4042 %
Double Excitation Contribution (+/-): 0.1245 % / 0.4713 %
||T1||/||T2|| : 12.9169
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 | | 0.979457 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 6 2 1 2 | 6 7 | (-) 222 | 0.015466 |
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.017739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.199403
Printed all double excitations greater than 0.015437
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.4715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.1079 %
Double Excitation Contribution (+/-): 0.1259 % / 97.7663 %
||T1||/||T2|| : 0.1467
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 | | 0.098161 |
| 3 7 | 1 1 | 35 | | -0.098161 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | 0.685851 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.685851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.029037
Printed all double excitations greater than 0.197881
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.678835
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.679130 18.480067
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.679130
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.679130 18.480063
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 -198.314621470661905
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.4801 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4066 %
Double Excitation Contribution (+/-): 0.1241 % / 0.4693 %
||T1||/||T2|| : 12.9428
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 | | 0.979497 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 6 2 1 2 | 6 7 | (-) 222 | 0.015424 |
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.017627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.199406
Printed all double excitations greater than 0.015407
*******************************************************************************
--------------------------
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= 1.457727
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7339515239 19.9718369070
2 1.2947941725 35.2331416997
3 1.4520450401 39.5121554775
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.259799783920414
@@ 6 2 -197.698957135308973
@@ 6 3 -197.541706267627632
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.9718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9641 %
Double Excitation Contribution : 8.0359 %
||T1||/||T2|| : 3.3829
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 | | 0.947504 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.083027 |
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.209415 |
| 1 1 5 2 | 1 3 2 1 | 28 9 | 316 | -0.061943 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.071079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.191796
Printed all double excitations greater than 0.056695
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.2331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.5497 %
Double Excitation Contribution : 95.4503 %
||T1||/||T2|| : 0.2183
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 | | -0.042980 |
| 1 6 | 2 1 | 19 | | 0.053682 |
| 5 2 | 1 1 | 7 | | 0.190327 |
| 5 2 | 2 1 | 8 | | -0.051843 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | -0.936514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.042660
Printed all double excitations greater than 0.195397
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.5122 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0173 %
Double Excitation Contribution : 6.9827 %
||T1||/||T2|| : 3.6498
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 | | 0.887105 |
| 1 6 | 2 1 | 19 | | -0.248844 |
| 5 2 | 2 1 | 8 | | 0.283488 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | -0.062567 |
| 5 1 1 2 | 6 3 1 1 | 6 9 | 294 | -0.105973 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.119574 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.062087 |
| 7 5 2 7 | 1 1 1 1 | 4 18 | 2157 | -0.059969 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.192891
Printed all double excitations greater than 0.052849
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= 1.452045
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.733955 19.971930
2 1.294932 35.236882
3 1.452049 39.512260
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -197.541702438637429
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.9719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9663 %
Double Excitation Contribution : 8.0337 %
||T1||/||T2|| : 3.3834
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 | | 0.947516 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.083028 |
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.209360 |
| 1 1 5 2 | 1 3 2 1 | 28 9 | 316 | -0.061940 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.071083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.191798
Printed all double excitations greater than 0.056687
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.2369 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.5500 %
Double Excitation Contribution : 95.4500 %
||T1||/||T2|| : 0.2183
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 | | -0.043040 |
| 1 6 | 2 1 | 19 | | 0.053701 |
| 5 2 | 1 1 | 7 | | 0.190308 |
| 5 2 | 2 1 | 8 | | -0.051863 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | -0.936505 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.042661
Printed all double excitations greater than 0.195397
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.5123 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0166 %
Double Excitation Contribution : 6.9834 %
||T1||/||T2|| : 3.6496
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 | | 0.887102 |
| 1 6 | 2 1 | 19 | | -0.248841 |
| 5 2 | 2 1 | 8 | | 0.283485 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | -0.062619 |
| 5 1 1 2 | 6 3 1 1 | 6 9 | 294 | -0.105966 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.119579 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.062092 |
| 7 5 2 7 | 1 1 1 1 | 4 18 | 2157 | -0.059969 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.192890
Printed all double excitations greater than 0.052852
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= 1.294932
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.734071 19.975080
2 1.298602 35.336747
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= 1.298602
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.734069 19.975025
2 1.298518 35.334469
Converged root to diff. 0.000084 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -197.695233437390414
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.9750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0374 %
Double Excitation Contribution : 7.9626 %
||T1||/||T2|| : 3.3998
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 | | 0.947904 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.082909 |
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.207968 |
| 1 1 5 2 | 1 3 2 1 | 28 9 | 316 | -0.061713 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.070915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.191872
Printed all double excitations greater than 0.056436
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.3345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.5591 %
Double Excitation Contribution : 95.4409 %
||T1||/||T2|| : 0.2186
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 | | -0.044475 |
| 1 6 | 2 1 | 19 | | 0.054224 |
| 5 2 | 1 1 | 7 | | 0.189690 |
| 5 2 | 2 1 | 8 | | -0.053034 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | -0.936134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.042704
Printed all double excitations greater than 0.195388
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.734069
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.734453 19.985480
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.734453
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.734453 19.985474
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -198.259298616525541
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.9855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2550 %
Double Excitation Contribution : 7.7450 %
||T1||/||T2|| : 3.4513
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 | | 0.949092 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.082532 |
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.203633 |
| 1 1 5 2 | 1 3 2 1 | 28 9 | 316 | -0.061039 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.070427 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.192099
Printed all double excitations greater than 0.055660
*******************************************************************************
--------------------------
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= 1.417425
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6870098806 18.6944898166
2 1.2235199660 33.2936718821
3 1.4143939211 38.4876164124
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.306741427185813
@@ 6 2 -197.770231341816583
@@ 6 3 -197.579357386628345
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.6945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4553 %
Double Excitation Contribution (+/-): 0.1681 % / 1.3766 %
||T1||/||T2|| : 7.9835
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 | | 0.978072 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.081237 |
| 1 1 5 2 | 1 3 2 1 | 28 9 | (-) 316 | -0.029548 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.034398 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.025934 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.198449
Printed all double excitations greater than 0.024858
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.2937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.3595 %
Double Excitation Contribution (+/-): 1.4644 % / 89.1761 %
||T1||/||T2|| : 0.3213
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 | | -0.061870 |
| 1 6 | 2 1 | 19 | | 0.131875 |
| 5 2 | 1 1 | 7 | | 0.250033 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | -0.911413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.061187
Printed all double excitations greater than 0.190411
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.4876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7078 %
Double Excitation Contribution (+/-): 0.2176 % / 1.0746 %
||T1||/||T2|| : 8.7399
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 | | 0.905144 |
| 5 2 | 2 1 | 8 | | 0.389263 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 3 1 1 | 6 9 | (-) 294 | -0.048064 |
| 1 1 5 2 | 1 3 2 1 | 28 9 | (-) 316 | -0.033815 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.025488 |
| 4 5 7 5 | 1 2 1 2 | 23 27 | (-) 1449 | 0.027672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.198704
Printed all double excitations greater than 0.022735
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= 1.414394
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.687009 18.694456
2 1.223597 33.295774
3 1.414393 38.487587
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -197.579358463057503
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.6945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4554 %
Double Excitation Contribution (+/-): 0.1681 % / 1.3764 %
||T1||/||T2|| : 7.9839
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 | | 0.978073 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.081225 |
| 1 1 5 2 | 1 3 2 1 | 28 9 | (-) 316 | -0.029547 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.034399 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.025935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.198449
Printed all double excitations greater than 0.024856
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.2958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.3601 %
Double Excitation Contribution (+/-): 1.4644 % / 89.1755 %
||T1||/||T2|| : 0.3214
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 | | -0.061917 |
| 1 6 | 2 1 | 19 | | 0.131872 |
| 5 2 | 1 1 | 7 | | 0.250032 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | -0.911409 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.061189
Printed all double excitations greater than 0.190410
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.4876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7078 %
Double Excitation Contribution (+/-): 0.2176 % / 1.0746 %
||T1||/||T2|| : 8.7398
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 | | 0.905144 |
| 5 2 | 2 1 | 8 | | 0.389263 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 3 1 1 | 6 9 | (-) 294 | -0.048062 |
| 1 1 5 2 | 1 3 2 1 | 28 9 | (-) 316 | -0.033814 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.025489 |
| 4 5 7 5 | 1 2 1 2 | 23 27 | (-) 1449 | 0.027672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.198704
Printed all double excitations greater than 0.022735
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= 1.223597
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.687085 18.696542
2 1.228342 33.424877
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= 1.228342
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.687086 18.696549
2 1.228229 33.421823
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= 1.228229
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.687086 18.696548
2 1.228232 33.421894
Converged root to diff. -0.000003 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -197.765519265000819
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.6965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4712 %
Double Excitation Contribution (+/-): 0.1678 % / 1.3610 %
||T1||/||T2|| : 8.0257
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 | | 0.978182 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.080443 |
| 1 1 5 2 | 1 3 2 1 | 28 9 | (-) 316 | -0.029417 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.034303 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.025860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.198465
Printed all double excitations greater than 0.024729
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.4219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.4135 %
Double Excitation Contribution (+/-): 1.4695 % / 89.1169 %
||T1||/||T2|| : 0.3224
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 | | -0.064981 |
| 1 6 | 2 1 | 19 | | 0.133586 |
| 5 2 | 1 1 | 7 | | 0.248853 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | -0.910674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.061363
Printed all double excitations greater than 0.190354
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.687086
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.687292 18.702165
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.687292
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.687292 18.702168
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 -198.306459248281953
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.7022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5086 %
Double Excitation Contribution (+/-): 0.1672 % / 1.3242 %
||T1||/||T2|| : 8.1272
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 | | 0.978446 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.078565 |
| 1 1 5 2 | 1 3 2 1 | 28 9 | (-) 316 | -0.029115 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.034045 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.025679 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.198503
Printed all double excitations greater than 0.024424
*******************************************************************************
--------------------------
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= 1.457727
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7339515239 19.9718369070
2 1.2947941725 35.2331416997
3 1.4520450401 39.5121554775
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.259799783920414
@@ 7 2 -197.698957135308973
@@ 7 3 -197.541706267627632
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.9718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9641 %
Double Excitation Contribution : 8.0359 %
||T1||/||T2|| : 3.3829
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 | | 0.947504 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.083027 |
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.209415 |
| 1 1 5 3 | 2 2 2 1 | 29 9 | 317 | -0.061943 |
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.071079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.191796
Printed all double excitations greater than 0.056695
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.2331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.5497 %
Double Excitation Contribution : 95.4503 %
||T1||/||T2|| : 0.2183
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 | | -0.042980 |
| 1 7 | 2 1 | 20 | | 0.053682 |
| 5 3 | 1 1 | 8 | | 0.190327 |
| 5 3 | 2 1 | 9 | | -0.051843 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | -0.936514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.042660
Printed all double excitations greater than 0.195397
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.5122 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0173 %
Double Excitation Contribution : 6.9827 %
||T1||/||T2|| : 3.6498
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 | | 0.887105 |
| 1 7 | 2 1 | 20 | | -0.248844 |
| 5 3 | 2 1 | 9 | | 0.283488 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | -0.062567 |
| 5 1 1 3 | 1 2 2 1 | 7 9 | 295 | -0.105973 |
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.119574 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.062087 |
| 3 5 6 6 | 1 5 1 1 | 10 21 | 2202 | -0.059969 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.192891
Printed all double excitations greater than 0.052849
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= 1.452045
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.733955 19.971930
2 1.294932 35.236882
3 1.452049 39.512260
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -197.541702438637429
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.9719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9663 %
Double Excitation Contribution : 8.0337 %
||T1||/||T2|| : 3.3834
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 | | 0.947516 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.083028 |
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.209360 |
| 1 1 5 3 | 2 2 2 1 | 29 9 | 317 | -0.061940 |
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.071083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.191798
Printed all double excitations greater than 0.056687
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.2369 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.5500 %
Double Excitation Contribution : 95.4500 %
||T1||/||T2|| : 0.2183
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 | | -0.043040 |
| 1 7 | 2 1 | 20 | | 0.053701 |
| 5 3 | 1 1 | 8 | | 0.190308 |
| 5 3 | 2 1 | 9 | | -0.051863 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | -0.936505 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.042661
Printed all double excitations greater than 0.195397
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.5123 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0166 %
Double Excitation Contribution : 6.9834 %
||T1||/||T2|| : 3.6496
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 | | 0.887102 |
| 1 7 | 2 1 | 20 | | -0.248841 |
| 5 3 | 2 1 | 9 | | 0.283485 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | -0.062619 |
| 5 1 1 3 | 1 2 2 1 | 7 9 | 295 | -0.105966 |
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.119579 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.062092 |
| 3 5 6 6 | 1 5 1 1 | 10 21 | 2202 | -0.059969 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.192890
Printed all double excitations greater than 0.052852
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= 1.294932
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.734071 19.975080
2 1.298602 35.336747
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= 1.298602
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.734069 19.975025
2 1.298518 35.334469
Converged root to diff. 0.000084 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -197.695233437390414
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.9750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0374 %
Double Excitation Contribution : 7.9626 %
||T1||/||T2|| : 3.3998
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 | | 0.947904 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.082909 |
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.207968 |
| 1 1 5 3 | 2 2 2 1 | 29 9 | 317 | -0.061713 |
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.070915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.191872
Printed all double excitations greater than 0.056436
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.3345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.5591 %
Double Excitation Contribution : 95.4409 %
||T1||/||T2|| : 0.2186
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 | | -0.044475 |
| 1 7 | 2 1 | 20 | | 0.054224 |
| 5 3 | 1 1 | 8 | | 0.189690 |
| 5 3 | 2 1 | 9 | | -0.053034 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | -0.936134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.042704
Printed all double excitations greater than 0.195388
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.734069
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.734453 19.985480
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.734453
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.734453 19.985474
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -198.259298616525541
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.9855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2550 %
Double Excitation Contribution : 7.7450 %
||T1||/||T2|| : 3.4513
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 | | 0.949092 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.082532 |
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.203633 |
| 1 1 5 3 | 2 2 2 1 | 29 9 | 317 | -0.061039 |
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.070427 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.192099
Printed all double excitations greater than 0.055660
*******************************************************************************
--------------------------
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= 1.417425
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6870098806 18.6944898166
2 1.2235199660 33.2936718821
3 1.4143939211 38.4876164124
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.306741427185813
@@ 7 2 -197.770231341816555
@@ 7 3 -197.579357386628345
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.6945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4553 %
Double Excitation Contribution (+/-): 0.1681 % / 1.3766 %
||T1||/||T2|| : 7.9835
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 | | 0.978072 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.081237 |
| 1 1 5 3 | 2 2 2 1 | 29 9 | (-) 317 | -0.029548 |
| 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.034398 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.025934 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.198449
Printed all double excitations greater than 0.024858
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.2937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.3595 %
Double Excitation Contribution (+/-): 1.4644 % / 89.1761 %
||T1||/||T2|| : 0.3213
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 | | -0.061870 |
| 1 7 | 2 1 | 20 | | 0.131875 |
| 5 3 | 1 1 | 8 | | 0.250033 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | -0.911413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.061187
Printed all double excitations greater than 0.190411
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.4876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7078 %
Double Excitation Contribution (+/-): 0.2176 % / 1.0746 %
||T1||/||T2|| : 8.7399
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 | | 0.905144 |
| 5 3 | 2 1 | 9 | | 0.389263 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 1 2 2 1 | 7 9 | (-) 295 | -0.048064 |
| 1 1 5 3 | 2 2 2 1 | 29 9 | (-) 317 | -0.033815 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.025488 |
| 5 5 3 5 | 5 4 1 2 | 12 29 | (-) 1783 | 0.027672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.198704
Printed all double excitations greater than 0.022735
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= 1.414394
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.687009 18.694456
2 1.223597 33.295774
3 1.414393 38.487587
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -197.579358463057503
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.6945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4554 %
Double Excitation Contribution (+/-): 0.1681 % / 1.3764 %
||T1||/||T2|| : 7.9839
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 | | 0.978073 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.081225 |
| 1 1 5 3 | 2 2 2 1 | 29 9 | (-) 317 | -0.029547 |
| 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.034399 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.025935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.198449
Printed all double excitations greater than 0.024856
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.2958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.3601 %
Double Excitation Contribution (+/-): 1.4644 % / 89.1755 %
||T1||/||T2|| : 0.3214
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 | | -0.061917 |
| 1 7 | 2 1 | 20 | | 0.131872 |
| 5 3 | 1 1 | 8 | | 0.250032 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | -0.911409 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.061189
Printed all double excitations greater than 0.190410
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.4876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7078 %
Double Excitation Contribution (+/-): 0.2176 % / 1.0746 %
||T1||/||T2|| : 8.7398
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 | | 0.905144 |
| 5 3 | 2 1 | 9 | | 0.389263 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 1 2 2 1 | 7 9 | (-) 295 | -0.048062 |
| 1 1 5 3 | 2 2 2 1 | 29 9 | (-) 317 | -0.033814 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.025489 |
| 5 5 3 5 | 5 4 1 2 | 12 29 | (-) 1783 | 0.027672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.198704
Printed all double excitations greater than 0.022735
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= 1.223597
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.687085 18.696542
2 1.228342 33.424877
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= 1.228342
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.687086 18.696549
2 1.228229 33.421823
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= 1.228229
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.687086 18.696548
2 1.228232 33.421894
Converged root to diff. -0.000003 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -197.765519265000819
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.6965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4712 %
Double Excitation Contribution (+/-): 0.1678 % / 1.3610 %
||T1||/||T2|| : 8.0257
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 | | 0.978182 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.080443 |
| 1 1 5 3 | 2 2 2 1 | 29 9 | (-) 317 | -0.029417 |
| 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.034303 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.025860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.198465
Printed all double excitations greater than 0.024729
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.4219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.4135 %
Double Excitation Contribution (+/-): 1.4695 % / 89.1169 %
||T1||/||T2|| : 0.3224
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 | | -0.064981 |
| 1 7 | 2 1 | 20 | | 0.133586 |
| 5 3 | 1 1 | 8 | | 0.248853 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | -0.910674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.061363
Printed all double excitations greater than 0.190354
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.687086
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.687292 18.702165
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.687292
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.687292 18.702168
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 -198.306459248281953
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.7022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5086 %
Double Excitation Contribution (+/-): 0.1672 % / 1.3242 %
||T1||/||T2|| : 8.1272
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 | | 0.978446 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.078565 |
| 1 1 5 3 | 2 2 2 1 | 29 9 | (-) 317 | -0.029115 |
| 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.034045 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.025679 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.198503
Printed all double excitations greater than 0.024424
*******************************************************************************
--------------------------
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= 1.363940
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0722174787 29.1765217700
2 1.3565992997 36.9149447627
3 1.3590885769 36.9826814411
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.921533829054255
@@ 8 2 -197.637152008085650
@@ 8 3 -197.634662730879825
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.1765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4240 %
Double Excitation Contribution : 99.5760 %
||T1||/||T2|| : 0.0653
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 | | 0.043058 |
| 3 6 | 1 1 | 10 | | -0.043058 |
| 6 3 | 1 1 | 6 | | -0.013623 |
| 7 2 | 1 1 | 4 | | 0.013623 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.692166 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.692166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.013023
Printed all double excitations greater than 0.199576
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.9149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.8336 %
Double Excitation Contribution : 18.1664 %
||T1||/||T2|| : 2.1224
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 | | 0.634201 |
| 3 6 | 1 1 | 10 | | 0.634201 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.271350 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.271350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.180924
Printed all double excitations greater than 0.085244
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.9827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1287 %
Double Excitation Contribution : 2.8713 %
||T1||/||T2|| : 5.8161
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 | | -0.690485 |
| 3 6 | 1 1 | 10 | | 0.690485 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.048114 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | -0.048114 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | -0.037604 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | 0.037604 |
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.041460 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.041460 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.197108
Printed all double excitations greater than 0.033890
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= 1.359089
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.072307 29.178955
2 1.356638 36.915988
3 1.359087 36.982627
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -197.634664717878223
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.1790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4243 %
Double Excitation Contribution : 99.5757 %
||T1||/||T2|| : 0.0653
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 | | 0.043075 |
| 3 6 | 1 1 | 10 | | -0.043075 |
| 6 3 | 1 1 | 6 | | -0.013621 |
| 7 2 | 1 1 | 4 | | 0.013621 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.692165 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.692165 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.013027
Printed all double excitations greater than 0.199575
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.9160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.9510 %
Double Excitation Contribution : 18.0490 %
||T1||/||T2|| : 2.1308
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 | | 0.634659 |
| 3 6 | 1 1 | 10 | | 0.634659 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.270293 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.270293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.181054
Printed all double excitations greater than 0.084968
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.9826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1285 %
Double Excitation Contribution : 2.8715 %
||T1||/||T2|| : 5.8159
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 | | -0.690484 |
| 3 6 | 1 1 | 10 | | 0.690484 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.048114 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | -0.048114 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | -0.037604 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | 0.037604 |
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.041473 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.041473 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.197108
Printed all double excitations greater than 0.033891
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= 1.356638
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.072352 29.180182
2 1.356656 36.916484
Converged root to diff. -0.000018 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -197.637095450554284
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.1802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4243 %
Double Excitation Contribution : 99.5757 %
||T1||/||T2|| : 0.0653
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 | | 0.043075 |
| 3 6 | 1 1 | 10 | | -0.043075 |
| 6 3 | 1 1 | 6 | | -0.013621 |
| 7 2 | 1 1 | 4 | | 0.013621 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.692165 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.692165 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.013027
Printed all double excitations greater than 0.199575
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.9165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.0110 %
Double Excitation Contribution : 17.9890 %
||T1||/||T2|| : 2.1352
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 | | 0.634897 |
| 3 6 | 1 1 | 10 | | 0.634897 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.269753 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.269753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.181120
Printed all double excitations greater than 0.084827
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.072352
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.077324 29.315488
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.077324
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.077242 29.313237
Converged root to diff. 0.000083 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -197.916509628458641
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.3132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4410 %
Double Excitation Contribution : 99.5590 %
||T1||/||T2|| : 0.0666
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 | | 0.044015 |
| 3 6 | 1 1 | 10 | | -0.044015 |
| 6 3 | 1 1 | 6 | | -0.013677 |
| 7 2 | 1 1 | 4 | | 0.013677 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.692107 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.692107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.013282
Printed all double excitations greater than 0.199558
*******************************************************************************
--------------------------
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= 1.354357
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0783616441 29.3437130152
2 1.2997177471 35.3671189797
3 1.3168816344 35.8341721114
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.915389663658715
@@ 8 2 -197.694033560711858
@@ 8 3 -197.676869673418736
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.3437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0243 %
Double Excitation Contribution (+/-): 0.1259 % / 97.8498 %
||T1||/||T2|| : 0.1437
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | -0.096002 |
| 3 6 | 1 1 | 10 | | -0.096002 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | -0.686143 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.686143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.028455
Printed all double excitations greater than 0.197965
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.3671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.9661 %
Double Excitation Contribution (+/-): 0.2023 % / 65.8316 %
||T1||/||T2|| : 0.7172
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 | | 0.402499 |
| 3 6 | 1 1 | 10 | | -0.402499 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.559027 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.559027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.116561
Printed all double excitations greater than 0.162522
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.8342 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0828 %
Double Excitation Contribution (+/-): 0.2389 % / 0.6783 %
||T1||/||T2|| : 10.3936
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 | | 0.691564 |
| 3 6 | 1 1 | 10 | | 0.691564 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.023093 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.023093 |
| 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.020624 |
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | -0.023095 |
| 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.020624 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.023095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.199081
Printed all double excitations greater than 0.019154
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= 1.316882
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.079037 29.362103
2 1.301402 35.412956
3 1.316888 35.834334
Converged root to diff. -0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -197.676863724934975
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.3621 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0359 %
Double Excitation Contribution (+/-): 0.1259 % / 97.8382 %
||T1||/||T2|| : 0.1442
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 | | -0.096308 |
| 3 6 | 1 1 | 10 | | -0.096308 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | -0.686101 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.686101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.028537
Printed all double excitations greater than 0.197954
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.4130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.4428 %
Double Excitation Contribution (+/-): 0.2048 % / 64.3524 %
||T1||/||T2|| : 0.7410
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 | | 0.411379 |
| 3 6 | 1 1 | 10 | | -0.411379 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.552555 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.552555 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.119068
Printed all double excitations greater than 0.160695
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.8343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0830 %
Double Excitation Contribution (+/-): 0.2386 % / 0.6783 %
||T1||/||T2|| : 10.3950
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 | | 0.691572 |
| 3 6 | 1 1 | 10 | | 0.691572 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.023076 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.023076 |
| 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.020609 |
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | -0.023158 |
| 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.020609 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.023158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.199081
Printed all double excitations greater than 0.019152
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= 1.301402
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.079312 29.369565
2 1.302084 35.431521
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= 1.302084
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.079300 29.369241
2 1.302064 35.430960
Converged root to diff. 0.000021 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -197.691687446261199
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.3692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0381 %
Double Excitation Contribution (+/-): 0.1259 % / 97.8361 %
||T1||/||T2|| : 0.1442
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 | | -0.096359 |
| 3 6 | 1 1 | 10 | | -0.096359 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | -0.686094 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.686094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.028552
Printed all double excitations greater than 0.197951
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.4310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.0652 %
Double Excitation Contribution (+/-): 0.2059 % / 63.7289 %
||T1||/||T2|| : 0.7511
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 | | 0.415064 |
| 3 6 | 1 1 | 10 | | -0.415064 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.549806 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.549806 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.120109
Printed all double excitations greater than 0.159918
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.079300
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.083118 29.473149
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.083118
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.083057 29.471475
Converged root to diff. 0.000062 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -197.910694496379421
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.4715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.1101 %
Double Excitation Contribution (+/-): 0.1259 % / 97.7640 %
||T1||/||T2|| : 0.1468
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 | | -0.098220 |
| 3 6 | 1 1 | 10 | | -0.098220 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | -0.685842 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.685842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.029052
Printed all double excitations greater than 0.197879
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -198.6079666013
Total MP2 energy: -198.9808821881
Total CC2 energy: -198.9826382426
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 1.2459307 | 33.90350 | 273450.189 | 95.83 |
| ^1Ag | 2 | 1.5214141 | 41.39978 | 333911.797 | 98.08 |
| ^1Ag | 3 | 1.6117818 | 43.85881 | 353745.207 | 95.34 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 1.1501406 | 31.29692 | 252426.690 | 99.15 |
| ^3Ag | 2 | 1.3922552 | 37.88519 | 305564.704 | 99.68 |
| ^3Ag | 3 | 1.4614322 | 39.76759 | 320747.290 | 99.54 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4430116 | 12.05496 | 97229.814 | 97.75 |
| ^1B3u | 2 | 1.2959121 | 35.26356 | 284419.834 | 96.48 |
| ^1B3u | 3 | 1.7127915 | 46.60743 | 375914.285 | 97.93 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3765934 | 10.24763 | 82652.703 | 99.29 |
| ^3B3u | 2 | 1.2682111 | 34.50978 | 278340.154 | 98.86 |
| ^3B3u | 3 | 1.6859533 | 45.87712 | 370023.982 | 99.33 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4430116 | 12.05496 | 97229.814 | 97.75 |
| ^1B2u | 2 | 1.2959121 | 35.26356 | 284419.834 | 96.48 |
| ^1B2u | 3 | 1.7127915 | 46.60743 | 375914.285 | 97.93 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3765934 | 10.24763 | 82652.703 | 99.29 |
| ^3B2u | 2 | 1.2682111 | 34.50978 | 278340.154 | 98.86 |
| ^3B2u | 3 | 1.6859533 | 45.87712 | 370023.982 | 99.33 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.5100281 | 41.08995 | 331412.855 | 98.25 |
| ^1B1g | 2 | 1.5214141 | 41.39978 | 333911.803 | 97.81 |
| ^1B1g | 3 | 1.6849713 | 45.85040 | 369808.443 | 95.51 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.4614322 | 39.76759 | 320747.295 | 99.54 |
| ^3B1g | 2 | 1.5103564 | 41.09889 | 331484.906 | 99.28 |
| ^3B1g | 3 | 1.6662882 | 45.34201 | 365707.974 | 97.98 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.8941152 | 24.33011 | 196235.599 | 97.55 |
| ^1B1u | 2 | 1.3647901 | 37.13783 | 299536.807 | 97.74 |
| ^1B1u | 3 | 1.4683398 | 39.95556 | 322263.333 | 96.62 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.6859196 | 18.66482 | 150541.945 | 99.53 |
| ^3B1u | 2 | 1.2524775 | 34.08165 | 274887.041 | 99.45 |
| ^3B1u | 3 | 1.3168496 | 35.83330 | 289015.078 | 99.27 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.7491478 | 20.38535 | 164418.940 | 96.71 |
| ^1B2g | 2 | 1.4665238 | 39.90614 | 321864.766 | 97.64 |
| ^1B2g | 3 | 1.5290634 | 41.60793 | 335590.619 | 97.40 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.6940417 | 18.88584 | 152324.551 | 99.11 |
| ^3B2g | 2 | 1.4260857 | 38.80577 | 312989.628 | 99.34 |
| ^3B2g | 3 | 1.5010098 | 40.84455 | 329433.564 | 99.12 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.7491478 | 20.38535 | 164418.940 | 96.71 |
| ^1B3g | 2 | 1.4665238 | 39.90614 | 321864.766 | 97.64 |
| ^1B3g | 3 | 1.5290634 | 41.60793 | 335590.619 | 97.40 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.6940417 | 18.88584 | 152324.551 | 99.11 |
| ^3B3g | 2 | 1.4260857 | 38.80577 | 312989.628 | 99.34 |
| ^3B3g | 3 | 1.5010098 | 40.84455 | 329433.564 | 99.12 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 1.3578097 | 36.94788 | 298004.791 | 97.86 |
| ^1Au | 2 | 1.3647901 | 37.13783 | 299536.804 | 97.74 |
| ^1Au | 3 | 1.8372977 | 49.99541 | 403240.229 | 95.79 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 1.3168498 | 35.83331 | 289015.128 | 99.27 |
| ^3Au | 2 | 1.3582087 | 36.95874 | 298092.356 | 99.13 |
| ^3Au | 3 | 1.8145237 | 49.37570 | 398241.922 | 98.22 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -197.7367074931
2 ^1Ag -197.4612241355
3 ^1Ag -197.3708564685
1 ^3Ag -197.8324976038
2 ^3Ag -197.5903829974
3 ^3Ag -197.5212060432
1 ^1B3u -198.5396266078
2 ^1B3u -197.6867261143
3 ^1B3u -197.2698467157
1 ^3B3u -198.6060448127
2 ^3B3u -197.7144271731
3 ^3B3u -197.2966849134
1 ^1B2u -198.5396266078
2 ^1B2u -197.6867261143
3 ^1B2u -197.2698467157
1 ^3B2u -198.6060448127
2 ^3B2u -197.7144271731
3 ^3B2u -197.2966849134
1 ^1B1g -197.4726101527
2 ^1B1g -197.4612241091
3 ^1B1g -197.2976669798
1 ^3B1g -197.5212060196
2 ^3B1g -197.4722818662
3 ^3B1g -197.3163500914
1 ^1B1u -198.0885230590
2 ^1B1u -197.6178481167
3 ^1B1u -197.5142984437
1 ^3B1u -198.2967186656
2 ^3B1u -197.7301607142
3 ^3B1u -197.6657886404
1 ^1B2g -198.2334904247
2 ^1B2g -197.5161144469
3 ^1B2g -197.4535748610
1 ^3B2g -198.2885965166
2 ^3B2g -197.5565525552
3 ^3B2g -197.4816284659
1 ^1B3g -198.2334904247
2 ^1B3g -197.5161144469
3 ^1B3g -197.4535748610
1 ^3B3g -198.2885965166
2 ^3B3g -197.5565525552
3 ^3B3g -197.4816284659
1 ^1Au -197.6248284944
2 ^1Au -197.6178481287
3 ^1Au -197.1453405568
1 ^3Au -197.6657884146
2 ^3Au -197.6244295217
3 ^3Au -197.1681145180
Total SCF energy: -198.6079666013
Total RSTAR energy: -198.9826382426
Total CCSD energy: -198.9887549246
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 1.0208924 | 27.77990 | 224059.992 | 0.56 |
| ^1Ag | 2 | 1.0286857 | 27.99196 | 225770.416 | 9.97 |
| ^1Ag | 3 | 1.2324395 | 33.53639 | 270489.208 | 90.17 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 1.1405055 | 31.03473 | 250312.032 | 98.89 |
| ^3Ag | 2 | 1.3867471 | 37.73531 | 304355.816 | 99.62 |
| ^3Ag | 3 | 1.4578803 | 39.67094 | 319967.735 | 99.51 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4415220 | 12.01443 | 96902.886 | 97.09 |
| ^1B3u | 2 | 1.2902047 | 35.10826 | 283167.202 | 94.76 |
| ^1B3u | 3 | 1.6462119 | 44.79570 | 361301.742 | 7.59 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3738503 | 10.17298 | 82050.650 | 99.17 |
| ^3B3u | 2 | 1.2620379 | 34.34180 | 276985.295 | 98.54 |
| ^3B3u | 3 | 1.6112749 | 43.84502 | 353633.965 | 25.32 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4415220 | 12.01443 | 96902.886 | 97.09 |
| ^1B2u | 2 | 1.2902047 | 35.10826 | 283167.202 | 94.76 |
| ^1B2u | 3 | 1.6462119 | 44.79570 | 361301.742 | 7.59 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3738503 | 10.17298 | 82050.650 | 99.17 |
| ^3B2u | 2 | 1.2620379 | 34.34180 | 276985.295 | 98.54 |
| ^3B2u | 3 | 1.6112749 | 43.84502 | 353633.965 | 25.32 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.0208930 | 27.77991 | 224060.121 | 0.29 |
| ^1B1g | 2 | 1.5082906 | 41.04267 | 331031.514 | 98.08 |
| ^1B1g | 3 | 1.5209977 | 41.38845 | 333820.401 | 97.12 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.9921807 | 26.99861 | 217758.490 | 1.14 |
| ^3B1g | 2 | 1.4578811 | 39.67096 | 319967.916 | 99.51 |
| ^3B1g | 3 | 1.5074201 | 41.01899 | 330840.470 | 99.10 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.8914724 | 24.25820 | 195655.573 | 96.67 |
| ^1B1u | 2 | 1.3639400 | 37.11470 | 299350.234 | 96.92 |
| ^1B1u | 3 | 1.4622673 | 39.79032 | 320930.573 | 89.32 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.6800423 | 18.50489 | 149252.028 | 99.44 |
| ^3B1u | 2 | 1.1856511 | 32.26321 | 260220.339 | 6.03 |
| ^3B1u | 3 | 1.1877911 | 32.32144 | 260690.014 | 20.27 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.7370888 | 20.05721 | 161772.288 | 93.91 |
| ^1B2g | 2 | 1.4171711 | 38.56319 | 311033.105 | 10.29 |
| ^1B2g | 3 | 1.4577274 | 39.66678 | 319934.186 | 88.63 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.6882426 | 18.72803 | 151051.790 | 98.79 |
| ^3B2g | 2 | 1.3526513 | 36.80751 | 296872.635 | 16.73 |
| ^3B2g | 3 | 1.4174248 | 38.57009 | 311088.793 | 98.78 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.7370888 | 20.05721 | 161772.288 | 93.91 |
| ^1B3g | 2 | 1.4171711 | 38.56319 | 311033.105 | 10.29 |
| ^1B3g | 3 | 1.4577274 | 39.66678 | 319934.186 | 88.63 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.6882426 | 18.72803 | 151051.790 | 98.79 |
| ^3B3g | 2 | 1.3526513 | 36.80751 | 296872.635 | 16.73 |
| ^3B3g | 3 | 1.4174248 | 38.57009 | 311088.793 | 98.78 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 1.1805950 | 32.12562 | 259110.652 | 1.04 |
| ^1Au | 2 | 1.3599938 | 37.00731 | 298484.135 | 96.95 |
| ^1Au | 3 | 1.3639400 | 37.11470 | 299350.234 | 96.92 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 1.1856511 | 32.26321 | 260220.347 | 6.03 |
| ^3Au | 2 | 1.3182882 | 35.87245 | 289330.806 | 98.96 |
| ^3Au | 3 | 1.3543572 | 36.85393 | 297247.039 | 98.76 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -197.9678624769
2 ^1Ag -197.9600692118
3 ^1Ag -197.7563154009
1 ^3Ag -197.8482493771
2 ^3Ag -197.6020077790
3 ^3Ag -197.5308746396
1 ^1B3u -198.5472328856
2 ^1B3u -197.6985502060
3 ^1B3u -197.3425430449
1 ^3B3u -198.6149046519
2 ^3B3u -197.7267170486
3 ^3B3u -197.3774800082
1 ^1B2u -198.5472328856
2 ^1B2u -197.6985502060
3 ^1B2u -197.3425430449
1 ^3B2u -198.6149046519
2 ^3B2u -197.7267170486
3 ^3B2u -197.3774800082
1 ^1B1g -197.9678618875
2 ^1B1g -197.4804643534
3 ^1B1g -197.4677572505
1 ^3B1g -197.9965742304
2 ^3B1g -197.5308738143
3 ^3B1g -197.4813348130
1 ^1B1u -198.0972825309
2 ^1B1u -197.6248148865
3 ^1B1u -197.5264876272
1 ^3B1u -198.3087126423
2 ^3B1u -197.8031038079
3 ^3B1u -197.8009638126
1 ^1B2g -198.2516661401
2 ^1B2g -197.5715838110
3 ^1B2g -197.5310275025
1 ^3B2g -198.3005123235
2 ^3B2g -197.6361036597
3 ^3B2g -197.5713300786
1 ^1B3g -198.2516661401
2 ^1B3g -197.5715838110
3 ^1B3g -197.5310275025
1 ^3B3g -198.3005123235
2 ^3B3g -197.6361036597
3 ^3B3g -197.5713300786
1 ^1Au -197.8081599166
2 ^1Au -197.6287611231
3 ^1Au -197.6248148868
1 ^3Au -197.8031037753
2 ^3Au -197.6704667606
3 ^3Au -197.6343977480
Total SCF energy: -198.6079666013
Total RSTAR energy: -198.9887549246
Total CC3 energy: -198.9937513078
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.8946551 | 24.34480 | 196354.095 | 0.35 |
| ^1Ag | 2 | 0.9131471 | 24.84800 | 200412.615 | 4.49 |
| ^1Ag | 3 | 1.2197068 | 33.18991 | 267694.697 | 88.54 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 1.1405132 | 31.03494 | 250313.703 | 98.78 |
| ^3Ag | 2 | 1.3855972 | 37.70402 | 304103.440 | 99.59 |
| ^3Ag | 3 | 1.4565029 | 39.63346 | 319665.437 | 99.46 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4413265 | 12.00910 | 96859.965 | 96.80 |
| ^1B3u | 2 | 1.2902501 | 35.10949 | 283177.161 | 93.55 |
| ^1B3u | 3 | 1.5280798 | 41.58117 | 335374.748 | 1.88 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3740436 | 10.17824 | 82093.087 | 99.10 |
| ^3B3u | 2 | 1.2621657 | 34.34528 | 277013.346 | 98.22 |
| ^3B3u | 3 | 1.4978426 | 40.75837 | 328738.441 | 5.93 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4413265 | 12.00910 | 96859.965 | 96.80 |
| ^1B2u | 2 | 1.2902501 | 35.10949 | 283177.161 | 93.55 |
| ^1B2u | 3 | 1.5280798 | 41.58117 | 335374.748 | 1.88 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3740436 | 10.17824 | 82093.087 | 99.10 |
| ^3B2u | 2 | 1.2621657 | 34.34528 | 277013.346 | 98.22 |
| ^3B2u | 3 | 1.4978426 | 40.75837 | 328738.441 | 5.93 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.8946546 | 24.34479 | 196353.994 | 0.18 |
| ^1B1g | 2 | 1.5073989 | 41.01841 | 330835.805 | 97.91 |
| ^1B1g | 3 | 1.5188124 | 41.32899 | 333340.784 | 95.21 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.8596945 | 23.39348 | 188681.126 | 0.68 |
| ^3B1g | 2 | 1.4565057 | 39.63354 | 319666.047 | 99.46 |
| ^3B1g | 3 | 1.5025475 | 40.88640 | 329771.051 | 95.85 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.8870246 | 24.13717 | 194679.390 | 96.31 |
| ^1B1u | 2 | 1.3566565 | 36.91650 | 297751.676 | 82.02 |
| ^1B1u | 3 | 1.4056315 | 38.24918 | 308500.448 | 31.10 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.6791298 | 18.48006 | 149051.769 | 99.41 |
| ^3B1u | 2 | 1.0830568 | 29.47147 | 237703.483 | 2.11 |
| ^3B1u | 3 | 1.0873577 | 29.58851 | 238647.420 | 4.04 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.7344527 | 19.98547 | 161193.732 | 92.25 |
| ^1B2g | 2 | 1.2985179 | 35.33447 | 284991.728 | 4.56 |
| ^1B2g | 3 | 1.4520489 | 39.51226 | 318687.887 | 93.02 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.6872921 | 18.70217 | 150843.170 | 98.51 |
| ^3B2g | 2 | 1.2282320 | 33.42189 | 269565.772 | 9.41 |
| ^3B2g | 3 | 1.4143928 | 38.48759 | 310423.345 | 98.71 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.7344527 | 19.98547 | 161193.732 | 92.25 |
| ^1B3g | 2 | 1.2985179 | 35.33447 | 284991.728 | 4.56 |
| ^1B3g | 3 | 1.4520489 | 39.51226 | 318687.887 | 93.02 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.6872921 | 18.70217 | 150843.170 | 98.51 |
| ^3B3g | 2 | 1.2282320 | 33.42189 | 269565.772 | 9.41 |
| ^3B3g | 3 | 1.4143928 | 38.48759 | 310423.345 | 98.71 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 1.0772417 | 29.31324 | 236427.218 | 0.44 |
| ^1Au | 2 | 1.3566559 | 36.91648 | 297751.541 | 82.01 |
| ^1Au | 3 | 1.3590866 | 36.98263 | 298285.026 | 97.13 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 1.0830568 | 29.47148 | 237703.492 | 2.11 |
| ^3Au | 2 | 1.3020639 | 35.43096 | 285769.983 | 36.07 |
| ^3Au | 3 | 1.3168876 | 35.83433 | 289023.414 | 99.08 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.0990962161
2 ^1Ag -198.0806042364
3 ^1Ag -197.7740445101
1 ^3Ag -197.8532381461
2 ^3Ag -197.6081540704
3 ^3Ag -197.5372483924
1 ^1B3u -198.5524248318
2 ^1B3u -197.7035012136
3 ^1B3u -197.4656715056
1 ^3B3u -198.6197076791
2 ^3B3u -197.7315856213
3 ^3B3u -197.4959087444
1 ^1B2u -198.5524248318
2 ^1B2u -197.7035012136
3 ^1B2u -197.4656715056
1 ^3B2u -198.6197076791
2 ^3B2u -197.7315856213
3 ^3B2u -197.4959087444
1 ^1B1g -198.0990966739
2 ^1B1g -197.4863524524
3 ^1B1g -197.4749389281
1 ^3B1g -198.1340568328
2 ^3B1g -197.5372456165
3 ^3B1g -197.4912038300
1 ^1B1u -198.1067267298
2 ^1B1u -197.6370948352
3 ^1B1u -197.5881198301
1 ^3B1u -198.3146214707
2 ^3B1u -197.9106945383
3 ^3B1u -197.9063936431
1 ^1B2g -198.2592986165
2 ^1B2g -197.6952334374
3 ^1B2g -197.5417024386
1 ^3B2g -198.3064592483
2 ^3B2g -197.7655192650
3 ^3B2g -197.5793584631
1 ^1B3g -198.2592986165
2 ^1B3g -197.6952334374
3 ^1B3g -197.5417024386
1 ^3B3g -198.3064592483
2 ^3B3g -197.7655192650
3 ^3B3g -197.5793584631
1 ^1Au -197.9165096285
2 ^1Au -197.6370954506
3 ^1Au -197.6346647179
1 ^3Au -197.9106944964
2 ^3Au -197.6916874463
3 ^3Au -197.6768637249
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1980.998 352.084
Date and time (Linux) : Wed Oct 9 09:51:46 2019
Host name : nazare014.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 33 minutes 1 second
Total wall time used in DALTON: 5 minutes 52 seconds
Date and time (Linux) : Wed Oct 9 09:51:46 2019
Host name : nazare014.cluster
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