BSE-PES/Data/diatomics/F2/DZ-FC/f2_f2-25.out
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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, 4:269284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 10:01:57 2019
Host name : nazare024.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/F2/DZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-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 2.500
*******************************************************************
*********** 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 1.25000000 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 1.2500000000
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.2500000000
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: 1.322943 0.000000
Max interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr)
between atoms 2 and 1, "F _2" and "F _1".
Min YX interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F _2 F _1 1.322943
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 16.625296 0.000000 1.000000 0.000000
IC 16.625296 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 30398.20 MHz ( 1.013975 cm-1)
@ Nuclear repulsion energy : 32.400000000000 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: 0.04 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
-26.386807 -1.835363 -0.786434
Huckel EHT eigenvalues for symmetry : 2
-0.812563
Huckel EHT eigenvalues for symmetry : 3
-0.812563
Huckel EHT eigenvalues for symmetry : 5
-26.387235 -1.433636 -0.540925
Huckel EHT eigenvalues for symmetry : 6
-0.647437
Huckel EHT eigenvalues for symmetry : 7
-0.647437
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 10:01:57 2019
Host name : nazare024.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
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 18 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -198.567053392 2.01D+00 -1.99D+02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.003412
@ MULPOP F _1 -0.00; F _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -198.683287854 3.67D-01 -1.16D-01 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.997868
@ MULPOP F _1 -0.00; F _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -198.689143204 9.53D-02 -5.86D-03 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.000575
@ MULPOP F _1 -0.00; F _2 -0.00;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -198.689708108 2.98D-02 -5.65D-04 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.999603
@ MULPOP F _1 -0.00; F _2 -0.00;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -198.689758289 4.27D-03 -5.02D-05 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.999822
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 6 -198.689759308 3.18D-04 -1.02D-06 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.999798
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 7 -198.689759314 2.78D-05 -6.32D-09 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.999799
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 8 -198.689759314 2.42D-06 -5.14D-11 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.999799
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 9 -198.689759314 3.74D-07 -3.69D-13 3 1 1 0 2 1 1 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -198.689759314085 3.74D-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 -26.42319023 -1.82034053 -0.77987944 1.48680656 1.72277510
3.46604382 3.85137380 7.48237774
2 B3u -0.82833222 1.32390937 3.56294328
3 B2u -0.82833222 1.32390937 3.56294328
4 B1g 3.85137380
5 B1u -26.42287823 -1.47417127 0.17546701 1.32437464 2.19347441
3.94433967 5.21345098 8.06725789
6 B2g -0.64405955 1.49512726 4.29525791
7 B3g -0.64405955 1.49512726 4.29525791
8 Au 3.94433967
E(LUMO) : 0.17546701 au (symmetry 5)
- E(HOMO) : -0.64405955 au (symmetry 7)
------------------------------------------
gap : 0.81952657 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.024 0.006
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -198.689759314085
@ Nuclear repulsion: 32.400000000000
@ Electronic energy: -231.089759314085
@ Final gradient norm: 0.000000374093
Date and time (Linux) : Wed Oct 9 10:01:57 2019
Host name : nazare024.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (Ag )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7074 -0.0027 0.0039 -0.2982 0.2312 -0.0679 -0.0000
2 F :s 0.0023 0.6533 0.1981 -1.3271 1.0045 -0.4331 -0.0000
3 F :s -0.0004 -0.0371 0.0694 1.7527 -1.1069 0.2480 0.0000
4 F :pz -0.0012 -0.1265 0.6534 -0.5568 -0.8267 0.2733 0.0000
5 F :pz 0.0009 0.0215 -0.0170 0.7188 0.9446 -0.2226 -0.0000
6 F :dxx -0.0004 -0.0025 0.0037 -0.0786 0.0306 -0.1539 0.3525
7 F :dyy -0.0004 -0.0025 0.0037 -0.0786 0.0306 -0.1539 -0.3525
8 F :dzz -0.0006 0.0113 -0.0224 -0.0732 0.1410 0.4084 0.0000
Orbital 8
1 F :s 0.3755
2 F :s 2.8021
3 F :s -0.8613
4 F :pz 0.0487
5 F :pz -0.0509
6 F :dxx -0.5924
7 F :dyy -0.5924
8 F :dzz -0.5122
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3
1 F :px 0.6779 -0.9545 -0.0214
2 F :px -0.0148 1.0743 0.0791
3 F :dxz -0.0147 -0.0077 0.6905
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3
1 F :py 0.6779 -0.9545 -0.0214
2 F :py -0.0148 1.0743 0.0791
3 F :dyz -0.0147 -0.0077 0.6905
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1
1 F :dxy 0.7050
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7075 0.0020 -0.0008 -0.0532 0.5265 -0.0000 -0.2239
2 F :s 0.0023 0.7311 -0.2612 -0.3643 2.0449 -0.0000 -0.7357
3 F :s -0.0016 0.0291 -0.2463 -0.0862 -3.5305 0.0000 1.6199
4 F :pz -0.0009 0.1039 0.7274 -0.8820 -0.2127 0.0000 0.0200
5 F :pz 0.0014 -0.0262 0.3011 1.5461 1.2424 -0.0000 -0.8050
6 F :dxx -0.0003 0.0003 -0.0015 -0.0138 0.0824 0.3546 -0.2774
7 F :dyy -0.0003 0.0003 -0.0015 -0.0138 0.0824 -0.3546 -0.2774
8 F :dzz -0.0006 -0.0038 0.0089 -0.0277 0.1388 -0.0000 0.4405
Orbital 8
1 F :s 0.3042
2 F :s 2.6132
3 F :s -0.0805
4 F :pz 0.0493
5 F :pz -0.4149
6 F :dxx -0.6133
7 F :dyy -0.6133
8 F :dzz -0.5846
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3
1 F :px 0.7492 -0.9155 0.0895
2 F :px 0.0123 1.3525 -0.2052
3 F :dxz -0.0000 0.0300 0.7327
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3
1 F :py 0.7492 -0.9155 0.0895
2 F :py 0.0123 1.3525 -0.2052
3 F :dyz -0.0000 0.0300 0.7327
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1
1 F :dxy 0.7092
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 10:01:57 2019
Host name : nazare024.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 *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.4232
Freezing HF-orbital 16 of symmetry 5 and with orbital energy -26.4229
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 24
Number of t2 amplitudes : 1517
Total number of amplitudes in ccsd : 1541
Iter. 1: Coupled cluster MP2 energy : -199.0787154253408460
Iter. 1: Coupled cluster CC2 energy : -199.0787310868700217
Iter. 2: Coupled cluster CC2 energy : -199.0823428398840633
Iter. 3: Coupled cluster CC2 energy : -199.0828036011772895
Iter. 4: Coupled cluster CC2 energy : -199.0827977249967660
Iter. 5: Coupled cluster CC2 energy : -199.0827977602271517
Iter. 6: Coupled cluster CC2 energy : -199.0827985645183560
Iter. 7: Coupled cluster CC2 energy : -199.0827986139655081
Iter. 8: Coupled cluster CC2 energy : -199.0827985837056247
Iter. 9: Coupled cluster CC2 energy : -199.0827985838171514
CC2 energy converged to within 0.10D-07 is -199.082798583817
Final 2-norm of the CC vector function: 1.51225577D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.6897593141
Total MP2 energy: -199.0787154253
Total CC2 energy: -199.0827985838
+--------------------------------------------+
! 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: 1541
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.619
Start vector guessed from diagonal
... selected element no.415
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0584236144 28.8011716277
2 1.5543978596 42.2973173718
3 1.5734807964 42.8165904983
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.024374969440970
@@ 1 2 -197.528400724251156
@@ 1 3 -197.509317787399851
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.8012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2552 %
Double Excitation Contribution : 6.7448 %
||T1||/||T2|| : 3.7184
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | 0.959574 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 7 1 | 768 | 0.118806 |
| 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.152823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.193137
Printed all double excitations greater than 0.051942
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 42.2973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0183 %
Double Excitation Contribution : 1.9817 %
||T1||/||T2|| : 7.0329
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 | 11 | | -0.574595 |
| 3 3 | 1 1 | 13 | | 0.574595 |
| 6 6 | 1 1 | 21 | | -0.399909 |
| 7 7 | 1 1 | 23 | | 0.399909 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.065632 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.065632 |
| 2 5 6 1 | 1 1 1 2 | 22 7 | 984 | -0.043037 |
| 3 5 7 1 | 1 1 1 2 | 24 7 | 1029 | 0.043037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.198008
Printed all double excitations greater than 0.028154
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.8166 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1937 %
Double Excitation Contribution : 9.8063 %
||T1||/||T2|| : 3.0327
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 | 11 | | 0.498002 |
| 3 3 | 1 1 | 13 | | 0.498002 |
| 6 6 | 1 1 | 21 | | -0.447560 |
| 7 7 | 1 1 | 23 | | -0.447560 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.089754 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.089754 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | 831 | -0.095865 |
| 7 5 3 1 | 1 1 1 2 | 15 7 | 858 | -0.095865 |
| 2 5 6 1 | 1 1 1 2 | 22 7 | 984 | 0.130368 |
| 3 5 7 1 | 1 1 1 2 | 24 7 | 1029 | 0.130368 |
| 3 2 7 6 | 1 1 1 1 | 24 22 | 1044 | -0.083345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.189941
Printed all double excitations greater than 0.062630
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3058
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 23
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9576665731 26.0594330645
2 1.3937259841 37.9252132374
3 1.4777259696 40.2109691165
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.125132010759359
@@ 1 2 -197.689072599694725
@@ 1 3 -197.605072614191869
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.0594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0021 %
Double Excitation Contribution (+/-): 0.2154 % / 0.7825 %
||T1||/||T2|| : 9.9603
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | 0.985413 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.042718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.199000
Printed all double excitations greater than 0.019979
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.9252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7988 %
Double Excitation Contribution (+/-): 0.0693 % / 0.1319 %
||T1||/||T2|| : 22.2727
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 | 11 | | -0.513602 |
| 3 3 | 1 1 | 13 | | -0.513602 |
| 6 6 | 1 1 | 21 | | -0.463399 |
| 7 7 | 1 1 | 23 | | -0.463399 |
+-----------------------------------------------------------------------------+
| 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | 0.012652 |
| 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | 0.012652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.199799
Printed all double excitations greater than 0.008971
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.2110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7387 %
Double Excitation Contribution (+/-): 0.0655 % / 0.1958 %
||T1||/||T2|| : 19.5356
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 | 11 | | 0.535381 |
| 3 3 | 1 1 | 13 | | -0.535381 |
| 6 6 | 1 1 | 21 | | 0.460352 |
| 7 7 | 1 1 | 23 | | -0.460352 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 13 3 | (+) 381 | -0.011904 |
| 5 3 7 1 | 1 1 1 2 | 14 3 | (+) 584 | 0.011904 |
| 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | -0.014391 |
| 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | 0.014391 |
| 3 2 7 6 | 1 1 1 1 | 24 22 | (-) 1044 | -0.010741 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9990
Printed all single excitations greater than 0.199738
Printed all double excitations greater than 0.010224
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no.791
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2301986039 6.2640226541
2 1.3763836175 37.4533034350
3 1.6438424655 44.7312289087
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.852599979962719
@@ 2 2 -197.706414966357642
@@ 2 3 -197.438956118343043
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5857 %
Double Excitation Contribution : 3.4143 %
||T1||/||T2|| : 5.3187
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 | 13 | | 0.977963 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 4 1 1 2 | 8 7 | 787 | -0.044441 |
| 5 5 2 1 | 6 1 1 2 | 10 7 | 789 | -0.042591 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.123283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.196556
Printed all double excitations greater than 0.036956
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.4533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9022 %
Double Excitation Contribution : 5.0978 %
||T1||/||T2|| : 4.3146
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 | 14 | | 0.965690 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.047544 |
| 1 5 6 1 | 5 1 1 2 | 18 7 | 797 | 0.102496 |
| 5 1 2 5 | 5 2 1 1 | 9 18 | 997 | -0.093069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.194835
Printed all double excitations greater than 0.045157
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 44.7312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3353 %
Double Excitation Contribution : 2.6647 %
||T1||/||T2|| : 6.0439
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.985184 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.032798 |
| 4 5 7 1 | 1 3 1 1 | 19 3 | 722 | -0.095205 |
| 1 7 6 3 | 3 1 1 1 | 16 15 | 947 | 0.062304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.197317
Printed all double excitations greater than 0.032648
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1757432841 4.7822180269
2 1.3470075207 36.6539391803
3 1.6200391949 44.0835089676
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.907055299682781
@@ 2 2 -197.735791063088271
@@ 2 3 -197.462759388917448
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0463 %
Double Excitation Contribution (+/-): 0.2260 % / 0.7276 %
||T1||/||T2|| : 10.1912
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 | 13 | | 0.989271 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 2 2 1 1 | 14 16 | (+) 299 | 0.021030 |
| 7 4 6 2 | 1 1 1 1 | 8 5 | (+) 508 | 0.019689 |
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.026716 |
| 5 5 2 1 | 6 1 1 2 | 10 7 | (-) 789 | 0.020946 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.052318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.199044
Printed all double excitations greater than 0.019531
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.6539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3752 %
Double Excitation Contribution (+/-): 0.5374 % / 1.0873 %
||T1||/||T2|| : 7.7812
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 | 14 | | 0.968088 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 1 1 2 | 18 7 | (+) 797 | 0.048318 |
| 1 5 6 1 | 5 1 1 2 | 18 7 | (-) 797 | -0.047051 |
| 5 1 2 5 | 5 2 1 1 | 9 18 | (-) 997 | 0.041226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.198369
Printed all double excitations greater than 0.025493
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 44.0835 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1034 %
Double Excitation Contribution (+/-): 0.2444 % / 0.6522 %
||T1||/||T2|| : 10.5136
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | -0.969577 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 2 4 1 1 | 6 4 | (+) 63 | 0.022710 |
| 6 1 5 1 | 2 4 1 1 | 12 4 | (+) 69 | 0.019706 |
| 4 5 7 1 | 1 3 1 1 | 19 3 | (-) 722 | -0.040067 |
| 1 7 6 3 | 3 1 1 1 | 16 15 | (-) 947 | 0.027633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.199101
Printed all double excitations greater than 0.018938
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no.816
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2301986039 6.2640226541
2 1.3763836175 37.4533034350
3 1.6438424655 44.7312289087
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.852599979962719
@@ 3 2 -197.706414966357642
@@ 3 3 -197.438956118343015
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5857 %
Double Excitation Contribution : 3.4143 %
||T1||/||T2|| : 5.3187
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 | 14 | | 0.977963 |
+-----------------------------------------------------------------------------+
| 4 5 6 1 | 1 2 1 2 | 14 8 | 812 | -0.042591 |
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.123283 |
| 1 5 7 1 | 2 2 1 2 | 16 8 | 814 | -0.044441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.196556
Printed all double excitations greater than 0.036956
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.4533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9022 %
Double Excitation Contribution : 5.0978 %
||T1||/||T2|| : 4.3146
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 | 15 | | 0.965690 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.047544 |
| 8 5 2 1 | 1 3 1 2 | 5 9 | 822 | 0.102496 |
| 1 1 7 5 | 1 3 1 1 | 15 19 | 1022 | -0.093069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.194835
Printed all double excitations greater than 0.045157
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 44.7312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3353 %
Double Excitation Contribution : 2.6647 %
||T1||/||T2|| : 6.0439
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.985184 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 5 3 1 1 | 19 3 | 722 | -0.095205 |
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.032798 |
| 1 7 7 3 | 2 1 1 1 | 16 15 | 947 | 0.062304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.197317
Printed all double excitations greater than 0.032648
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1757432841 4.7822180269
2 1.3470075207 36.6539391803
3 1.6200391949 44.0835089676
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.907055299682781
@@ 3 2 -197.735791063088271
@@ 3 3 -197.462759388917419
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0463 %
Double Excitation Contribution (+/-): 0.2260 % / 0.7276 %
||T1||/||T2|| : 10.1912
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 | 14 | | 0.989271 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 1 1 | 2 18 | (+) 325 | 0.021030 |
| 4 1 1 2 | 1 5 1 1 | 1 9 | (+) 545 | 0.019689 |
| 4 5 6 1 | 1 2 1 2 | 14 8 | (-) 812 | 0.020946 |
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.052318 |
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.026716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.199044
Printed all double excitations greater than 0.019531
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.6539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3752 %
Double Excitation Contribution (+/-): 0.5374 % / 1.0873 %
||T1||/||T2|| : 7.7812
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 | 15 | | 0.968088 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 3 1 2 | 5 9 | (+) 822 | 0.048318 |
| 8 5 2 1 | 1 3 1 2 | 5 9 | (-) 822 | -0.047051 |
| 1 1 7 5 | 1 3 1 1 | 15 19 | (-) 1022 | 0.041226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.198369
Printed all double excitations greater than 0.025493
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 44.0835 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1034 %
Double Excitation Contribution (+/-): 0.2444 % / 0.6522 %
||T1||/||T2|| : 10.5136
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | -0.969577 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 4 1 1 | 6 4 | (+) 63 | 0.022710 |
| 5 1 7 1 | 1 4 1 1 | 14 4 | (+) 71 | 0.019706 |
| 1 5 7 1 | 5 3 1 1 | 19 3 | (-) 722 | -0.040067 |
| 1 7 7 3 | 2 1 1 1 | 16 15 | (-) 947 | 0.027633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.199101
Printed all double excitations greater than 0.018938
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1272
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.271
Start vector guessed from diagonal
... selected element no.736
Start vector guessed from diagonal
... selected element no. 10
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.5389417313 41.8767347273
2 1.5543980444 42.2973224012
3 1.5767188325 42.9047019430
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.543856852512192
@@ 4 2 -197.528400539422762
@@ 4 3 -197.506079751287530
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 41.8767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9864 %
Double Excitation Contribution : 1.0136 %
||T1||/||T2|| : 9.8821
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 | 5 | | -0.562547 |
| 3 2 | 1 1 | 3 | | 0.562559 |
| 6 7 | 1 1 | 10 | | -0.422452 |
| 7 6 | 1 1 | 8 | | 0.422447 |
+-----------------------------------------------------------------------------+
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | 0.038273 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.038270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9964
Printed all single excitations greater than 0.198984
Printed all double excitations greater than 0.020136
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 42.2973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0255 %
Double Excitation Contribution : 2.9745 %
||T1||/||T2|| : 5.7113
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 | 5 | | -0.571667 |
| 3 2 | 1 1 | 3 | | -0.571665 |
| 6 7 | 1 1 | 10 | | -0.397891 |
| 7 6 | 1 1 | 8 | | -0.397899 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.130603 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | -0.042813 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.042816 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.197003
Printed all double excitations greater than 0.034493
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.9047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.2607 %
Double Excitation Contribution : 13.7393 %
||T1||/||T2|| : 2.5057
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 | 5 | | -0.375844 |
| 3 2 | 1 1 | 3 | | -0.375768 |
| 6 7 | 1 1 | 10 | | 0.538596 |
| 7 6 | 1 1 | 8 | | 0.538483 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.243865 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | 0.098407 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | 0.098431 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | -0.118029 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.118056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.185753
Printed all double excitations greater than 0.074133
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2533
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 10
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.4777259933 40.2109697614
2 1.5381488063 41.8551581390
3 1.5787438672 42.9598059389
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.605072590493933
@@ 4 2 -197.544649777564757
@@ 4 3 -197.504054716640098
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 40.2110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7387 %
Double Excitation Contribution (+/-): 0.0656 % / 0.1958 %
||T1||/||T2|| : 19.5356
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 | 5 | | -0.535381 |
| 3 2 | 1 1 | 3 | | -0.535379 |
| 6 7 | 1 1 | 10 | | -0.460352 |
| 7 6 | 1 1 | 8 | | -0.460353 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | 0.011904 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | 0.011905 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | 0.014391 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | 0.014391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9989
Printed all single excitations greater than 0.199738
Printed all double excitations greater than 0.010224
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 41.8552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2825 %
Double Excitation Contribution (+/-): 0.0808 % / 0.6367 %
||T1||/||T2|| : 11.7634
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 | 5 | | 0.553790 |
| 3 2 | 1 1 | 3 | | -0.553770 |
| 6 7 | 1 1 | 10 | | 0.435585 |
| 7 6 | 1 1 | 8 | | -0.435589 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.059905 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | 0.017760 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.017765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9985
Printed all single excitations greater than 0.199281
Printed all double excitations greater than 0.016941
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.9598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2286 %
Double Excitation Contribution (+/-): 1.5756 % / 2.1959 %
||T1||/||T2|| : 5.0513
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 | 5 | | -0.445076 |
| 3 2 | 1 1 | 3 | | -0.445269 |
| 6 7 | 1 1 | 10 | | 0.531761 |
| 7 6 | 1 1 | 8 | | 0.531997 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | 0.060025 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | 0.059999 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | (+) 1043 | 0.048751 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.051916 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | (+) 1093 | 0.048728 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.051893 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | 0.064107 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | 0.064078 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.196192
Printed all double excitations greater than 0.038840
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1468
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.714
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6591687130 17.9368931095
2 1.3446463073 36.5896872936
3 1.3919693023 37.8774114925
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.423629870783856
@@ 5 2 -197.738152276549130
@@ 5 3 -197.690829281547821
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.9369 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2125 %
Double Excitation Contribution : 2.7875 %
||T1||/||T2|| : 5.9054
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.956491 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | 0.037597 |
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.100677 |
| 7 1 3 1 | 1 1 1 1 | 15 1 | 15 | 0.034806 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.197193
Printed all double excitations greater than 0.033392
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.5897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4696 %
Double Excitation Contribution : 9.5304 %
||T1||/||T2|| : 3.0810
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 | 22 | | -0.250118 |
| 3 7 | 1 1 | 24 | | -0.250118 |
| 5 1 | 1 1 | 1 | | 0.876326 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.200596 |
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | -0.114703 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | -0.114703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.190231
Printed all double excitations greater than 0.061743
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.8774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3724 %
Double Excitation Contribution : 3.6276 %
||T1||/||T2|| : 5.1542
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 | 22 | | 0.692424 |
| 3 7 | 1 1 | 24 | | -0.692424 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 7 | 155 | 0.078940 |
| 5 1 1 1 | 1 2 2 2 | 7 7 | 157 | -0.078940 |
| 7 1 3 1 | 1 2 1 2 | 15 7 | 165 | -0.055127 |
| 1 1 5 1 | 1 2 1 2 | 17 7 | 167 | 0.055127 |
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.046623 |
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | 0.046623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.196339
Printed all double excitations greater than 0.038093
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2911
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3533106921 9.6140729873
2 1.2358529601 33.6292697231
3 1.2998938879 35.3719120166
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.729487891749301
@@ 5 2 -197.846945623761258
@@ 5 3 -197.782904695890579
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5959 %
Double Excitation Contribution (+/-): 0.1074 % / 0.2967 %
||T1||/||T2|| : 15.6989
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.990261 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 1 2 1 | 7 1 | (-) 7 | -0.013129 |
| 5 1 1 1 | 2 2 1 2 | 2 7 | (-) 152 | -0.012966 |
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.015640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.199595
Printed all double excitations greater than 0.012714
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.6293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0818 %
Double Excitation Contribution (+/-): 0.2084 % / 0.7098 %
||T1||/||T2|| : 10.3878
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 | 22 | | -0.325716 |
| 3 7 | 1 1 | 24 | | -0.325716 |
| 5 1 | 1 1 | 1 | | -0.850256 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | -0.038259 |
| 1 6 5 6 | 3 1 1 1 | 19 21 | (-) 519 | 0.020809 |
| 1 7 5 7 | 1 1 1 1 | 17 23 | (-) 567 | 0.020809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.199080
Printed all double excitations greater than 0.019165
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.3719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0473 %
Double Excitation Contribution (+/-): 0.3391 % / 0.6137 %
||T1||/||T2|| : 10.1961
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 | 22 | | 0.591757 |
| 3 7 | 1 1 | 24 | | 0.591757 |
| 5 1 | 1 1 | 1 | | -0.480997 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 7 | (-) 155 | 0.029218 |
| 5 1 1 1 | 1 2 2 2 | 7 7 | (-) 157 | 0.029218 |
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | -0.021653 |
| 7 1 3 1 | 1 2 1 2 | 15 7 | (+) 165 | -0.019570 |
| 1 1 5 1 | 1 2 1 2 | 17 7 | (+) 167 | -0.019570 |
| 6 1 1 2 | 1 1 2 1 | 3 5 | (+) 679 | -0.023511 |
| 7 1 1 3 | 1 1 2 1 | 3 6 | (+) 1059 | -0.023511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.199045
Printed all double excitations greater than 0.019522
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no.146
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3972829938 10.8106201840
2 1.5246478492 41.4877784106
3 1.5710725899 42.7510598668
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.685515590029325
@@ 6 2 -197.558150734577282
@@ 6 3 -197.511725993868254
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8106 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2597 %
Double Excitation Contribution : 4.7403 %
||T1||/||T2|| : 4.4828
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 | 5 | | 0.971579 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.044581 |
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.158307 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.056822 |
| 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.049139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.195202
Printed all double excitations greater than 0.043544
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 41.4878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3364 %
Double Excitation Contribution : 3.6636 %
||T1||/||T2|| : 5.1279
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 | 14 | | 0.641366 |
| 5 2 | 2 1 | 6 | | 0.720946 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.131172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.196302
Printed all double excitations greater than 0.038281
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.7511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0725 %
Double Excitation Contribution : 9.9275 %
||T1||/||T2|| : 3.0122
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 | 14 | | 0.707813 |
| 5 2 | 2 1 | 6 | | -0.629528 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 3 2 1 1 | 3 6 | 128 | -0.193677 |
| 1 1 5 2 | 3 1 1 1 | 19 5 | 119 | 0.153357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.189813
Printed all double excitations greater than 0.063016
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3558771687 9.6839103694
2 1.4697546750 39.9940591554
3 1.5672770847 42.6477789148
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.726921415104925
@@ 6 2 -197.613043908831344
@@ 6 3 -197.515521499131893
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8553 %
Double Excitation Contribution (+/-): 0.2277 % / 0.9170 %
||T1||/||T2|| : 9.2928
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 | 5 | | 0.988546 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.064379 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.028215 |
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.024161 |
| 7 5 2 7 | 2 1 1 1 | 4 14 | (+) 1287 | 0.022394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.198852
Printed all double excitations greater than 0.021398
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 39.9941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2516 %
Double Excitation Contribution (+/-): 0.1548 % / 0.5936 %
||T1||/||T2|| : 11.5163
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 | 14 | | 0.748470 |
| 5 2 | 2 1 | 6 | | 0.635614 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.040861 |
| 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | -0.019244 |
| 5 1 2 1 | 3 1 1 2 | 7 6 | (+) 577 | -0.018596 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.199250
Printed all double excitations greater than 0.017302
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.6478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9643 %
Double Excitation Contribution (+/-): 1.5012 % / 2.5345 %
||T1||/||T2|| : 4.8764
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 | 14 | | 0.631012 |
| 5 2 | 2 1 | 6 | | -0.732475 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 3 2 1 1 | 3 6 | (+) 128 | -0.084049 |
| 5 1 1 2 | 3 2 1 1 | 3 6 | (-) 128 | -0.093918 |
| 1 1 5 2 | 3 1 1 1 | 19 5 | (-) 119 | 0.076687 |
| 5 1 2 1 | 3 1 1 2 | 7 6 | (+) 577 | -0.059909 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.195923
Printed all double excitations greater than 0.040178
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no.147
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3972829938 10.8106201840
2 1.5246478492 41.4877784106
3 1.5710725899 42.7510598668
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.685515590029354
@@ 7 2 -197.558150734577282
@@ 7 3 -197.511725993868282
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8106 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2597 %
Double Excitation Contribution : 4.7403 %
||T1||/||T2|| : 4.4828
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 | 6 | | 0.971579 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.044581 |
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.158307 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.056822 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.049139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.195202
Printed all double excitations greater than 0.043544
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 41.4878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3364 %
Double Excitation Contribution : 3.6636 %
||T1||/||T2|| : 5.1279
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 | 15 | | 0.641366 |
| 5 3 | 2 1 | 7 | | 0.720946 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.131172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.196302
Printed all double excitations greater than 0.038281
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.7511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0725 %
Double Excitation Contribution : 9.9275 %
||T1||/||T2|| : 3.0122
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 | 15 | | 0.707813 |
| 5 3 | 2 1 | 7 | | -0.629528 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 20 5 | 120 | 0.153357 |
| 5 1 1 3 | 4 1 1 1 | 4 6 | 129 | -0.193677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.189813
Printed all double excitations greater than 0.063016
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3558771687 9.6839103694
2 1.4697546750 39.9940591554
3 1.5672770847 42.6477789148
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.726921415104954
@@ 7 2 -197.613043908831344
@@ 7 3 -197.515521499131893
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8553 %
Double Excitation Contribution (+/-): 0.2277 % / 0.9170 %
||T1||/||T2|| : 9.2928
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 | 6 | | 0.988546 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.064379 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.028215 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | (+) 413 | -0.022394 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.024161 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.198852
Printed all double excitations greater than 0.021398
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 39.9941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2516 %
Double Excitation Contribution (+/-): 0.1548 % / 0.5936 %
||T1||/||T2|| : 11.5163
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 | 15 | | 0.748470 |
| 5 3 | 2 1 | 7 | | 0.635614 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.040861 |
| 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | -0.019244 |
| 3 1 5 1 | 1 2 1 2 | 12 7 | (+) 810 | -0.018596 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.199250
Printed all double excitations greater than 0.017302
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.6478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9643 %
Double Excitation Contribution (+/-): 1.5012 % / 2.5345 %
||T1||/||T2|| : 4.8764
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 | 15 | | 0.631012 |
| 5 3 | 2 1 | 7 | | -0.732475 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 20 5 | (-) 120 | 0.076687 |
| 5 1 1 3 | 4 1 1 1 | 4 6 | (+) 129 | -0.084049 |
| 5 1 1 3 | 4 1 1 1 | 4 6 | (-) 129 | -0.093918 |
| 3 1 5 1 | 1 2 1 2 | 12 7 | (+) 810 | -0.059909 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.195923
Printed all double excitations greater than 0.040178
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1272
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.376
Start vector guessed from diagonal
... selected element no.755
Start vector guessed from diagonal
... selected element no. 10
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.3845055525 37.6743125290
2 1.3919707742 37.8774515468
3 1.7350004777 47.2117646022
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.698293031351852
@@ 8 2 -197.690827809578593
@@ 8 3 -197.347798106152396
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 37.6743 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6023 %
Double Excitation Contribution : 3.3977 %
||T1||/||T2|| : 5.3322
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 | 10 | | 0.692168 |
| 3 6 | 1 1 | 8 | | -0.692102 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | -0.053178 |
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | -0.077338 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | 0.077347 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | 0.053173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.196573
Printed all double excitations greater than 0.036866
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.8775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3726 %
Double Excitation Contribution : 3.6274 %
||T1||/||T2|| : 5.1544
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 | 10 | | 0.692414 |
| 3 6 | 1 1 | 8 | | 0.692435 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | -0.055125 |
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.078931 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | 0.078931 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.055127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.196339
Printed all double excitations greater than 0.038091
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 47.2118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0280 %
Double Excitation Contribution : 7.9720 %
||T1||/||T2|| : 3.3976
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 | 5 | | 0.678381 |
| 7 2 | 1 1 | 3 | | -0.677912 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | 0.105090 |
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.076597 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.076657 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.105010 |
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.109048 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.109123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.191862
Printed all double excitations greater than 0.056469
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2533
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 10
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.3450485379 36.6006325462
2 1.3849161302 37.6854849184
3 1.7115381159 46.5733212625
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.737750045904733
@@ 8 2 -197.697882453582167
@@ 8 3 -197.371260467890238
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 36.6006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8386 %
Double Excitation Contribution (+/-): 0.4565 % / 0.7050 %
||T1||/||T2|| : 9.2250
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 | 10 | | 0.693353 |
| 3 6 | 1 1 | 8 | | 0.693337 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | -0.021974 |
| 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | -0.022925 |
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.035616 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.035616 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | -0.021974 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | -0.022924 |
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.033099 |
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.033099 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.198835
Printed all double excitations greater than 0.021554
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.6855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5454 %
Double Excitation Contribution (+/-): 0.5695 % / 0.8851 %
||T1||/||T2|| : 8.2308
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 | 10 | | 0.699054 |
| 3 6 | 1 1 | 8 | | -0.699068 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | -0.025600 |
| 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | -0.026861 |
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | -0.039070 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.039070 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | 0.025598 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | 0.026860 |
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | 0.036389 |
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.036390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.198540
Printed all double excitations greater than 0.024122
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.5733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8313 %
Double Excitation Contribution (+/-): 1.1255 % / 2.0432 %
||T1||/||T2|| : 5.5280
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 | 5 | | 0.692110 |
| 7 2 | 1 1 | 3 | | 0.692046 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | 0.050976 |
| 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | 0.055716 |
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | -0.042582 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | -0.042583 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | 0.050971 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | 0.055710 |
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | 0.040883 |
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.046914 |
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | 0.040884 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.046918 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.196806
Printed all double excitations greater than 0.035602
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 24
Number of t2 amplitudes : 1517
Total number of amplitudes in ccsd : 1541
Iter. 1: Coupled cluster RSTAR energy : -199.0827985838171514
Iter. 1: Coupled cluster CCSD energy : -199.0785003444107986
Iter. 2: Coupled cluster CCSD energy : -199.0855060617295464
Iter. 3: Coupled cluster CCSD energy : -199.0863453464997406
Iter. 4: Coupled cluster CCSD energy : -199.0865004346576939
Iter. 5: Coupled cluster CCSD energy : -199.0865090285831229
Iter. 6: Coupled cluster CCSD energy : -199.0864827011893397
Iter. 7: Coupled cluster CCSD energy : -199.0864847591900855
Iter. 8: Coupled cluster CCSD energy : -199.0864838265392791
Iter. 9: Coupled cluster CCSD energy : -199.0864838124632286
Iter. 10: Coupled cluster CCSD energy : -199.0864837636350728
Iter. 11: Coupled cluster CCSD energy : -199.0864837696330483
CCSD energy converged to within 0.10D-07 is -199.086483769633
Final 2-norm of the CC vector function: 4.94558344D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.6897593141
Total RSTAR energy: -199.0827985838
Total CCSD energy: -199.0864837696
+--------------------------------------------+
! 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: 1541
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5770961779 15.7035858233
2 0.5858208985 15.9409975471
3 0.9766589649 26.5762423371
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.509387591719843
@@ 1 2 -198.500662871140577
@@ 1 3 -198.109824804692437
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7036 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1152 %
Double Excitation Contribution : 99.8848 %
||T1||/||T2|| : 0.0340
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | -0.007948 |
| 3 3 | 1 1 | 13 | | 0.007948 |
| 6 6 | 1 1 | 21 | | 0.020862 |
| 6 6 | 2 1 | 22 | | 0.008166 |
| 7 7 | 1 1 | 23 | | -0.020862 |
| 7 7 | 2 1 | 24 | | -0.008166 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.627800 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.627800 |
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.299097 |
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.299097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.006788
Printed all double excitations greater than 0.199885
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7739 %
Double Excitation Contribution : 99.2261 %
||T1||/||T2|| : 0.0883
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | -0.080303 |
| 6 6 | 1 1 | 21 | | 0.021025 |
| 7 7 | 1 1 | 23 | | 0.021025 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.617999 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.617999 |
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.311673 |
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.311673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.017595
Printed all double excitations greater than 0.199225
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.5762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.5824 %
Double Excitation Contribution : 27.4176 %
||T1||/||T2|| : 1.6271
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | 0.845448 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 7 1 | 768 | 0.111468 |
| 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.426698 |
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.151386 |
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.151386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.170391
Printed all double excitations greater than 0.104724
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3058
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9481078003 25.7993256274
2 1.3840712566 37.6624947377
3 1.4683808879 39.9566765065
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.138375969295652
@@ 1 2 -197.702412513017407
@@ 1 3 -197.618102881758091
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.7993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6451 %
Double Excitation Contribution (+/-): 0.1589 % / 1.1961 %
||T1||/||T2|| : 8.5326
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | 0.983390 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.059241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.198640
Printed all double excitations greater than 0.023280
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.6625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5711 %
Double Excitation Contribution (+/-): 0.0815 % / 0.3473 %
||T1||/||T2|| : 15.2374
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 | 11 | | -0.513096 |
| 3 3 | 1 1 | 13 | | -0.513096 |
| 6 6 | 1 1 | 21 | | -0.463161 |
| 7 7 | 1 1 | 23 | | -0.463161 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | -0.019391 |
| 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | -0.019391 |
| 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | 0.017728 |
| 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | 0.017728 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.199571
Printed all double excitations greater than 0.013097
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.9567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4955 %
Double Excitation Contribution (+/-): 0.0581 % / 0.4463 %
||T1||/||T2|| : 14.0437
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 | 11 | | 0.530296 |
| 3 3 | 1 1 | 13 | | -0.530296 |
| 6 6 | 1 1 | 21 | | 0.464898 |
| 7 7 | 1 1 | 23 | | -0.464898 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.021452 |
| 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | -0.021452 |
| 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | -0.018782 |
| 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | 0.018782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9982
Printed all single excitations greater than 0.199495
Printed all double excitations greater than 0.014205
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
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 0.2262833991 6.1574845134
2 1.0751982213 29.2576319023
3 1.3739735556 37.3877223148
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.860200370529014
@@ 2 2 -198.011285548308251
@@ 2 3 -197.712510214068033
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7083 %
Double Excitation Contribution : 5.2917 %
||T1||/||T2|| : 4.2305
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 | 13 | | 0.968319 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.048594 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.180378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.194636
Printed all double excitations greater than 0.046007
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.2576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.0852 %
Double Excitation Contribution : 95.9148 %
||T1||/||T2|| : 0.2064
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 | 6 | | -0.069283 |
| 5 6 | 1 1 | 13 | | 0.165683 |
| 5 6 | 2 1 | 14 | | -0.075780 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.269116 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | -0.923345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.040424
Printed all double excitations greater than 0.195872
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.3877 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0836 %
Double Excitation Contribution : 8.9164 %
||T1||/||T2|| : 3.1961
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 | 14 | | 0.941954 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.109298 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.067211 |
| 5 5 6 5 | 4 2 1 1 | 16 16 | 301 | -0.060611 |
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.096815 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | -0.061395 |
| 1 5 6 1 | 5 1 1 2 | 18 7 | 797 | 0.094419 |
| 5 1 2 5 | 5 2 1 1 | 9 18 | 997 | -0.108964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.190875
Printed all double excitations greater than 0.059721
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
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 0.1728910845 4.7046057281
2 1.0261072574 27.9217988211
3 1.3408183847 36.4855242219
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.913592685085547
@@ 2 2 -198.060376512255829
@@ 2 3 -197.745665384932636
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7998 %
Double Excitation Contribution (+/-): 0.1520 % / 1.0482 %
||T1||/||T2|| : 9.0728
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 | 13 | | 0.987737 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.029824 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.071146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.198796
Printed all double excitations greater than 0.021911
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.9218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.5538 %
Double Excitation Contribution (+/-): 1.6681 % / 88.7781 %
||T1||/||T2|| : 0.3250
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 | 6 | | -0.143218 |
| 5 6 | 1 1 | 13 | | 0.224386 |
| 5 6 | 2 1 | 14 | | -0.121175 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | -0.215814 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.898675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.061819
Printed all double excitations greater than 0.190206
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.4855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6240 %
Double Excitation Contribution (+/-): 0.3651 % / 3.0109 %
||T1||/||T2|| : 5.3499
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 14 | | 0.952153 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 2 1 1 | 9 16 | (-) 294 | 0.037810 |
| 5 5 6 5 | 2 2 1 1 | 14 16 | (-) 299 | 0.037499 |
| 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | 0.107744 |
| 1 5 6 1 | 5 1 1 2 | 18 7 | (+) 797 | 0.041358 |
| 1 5 6 1 | 5 1 1 2 | 18 7 | (-) 797 | -0.046689 |
| 5 1 2 5 | 5 2 1 1 | 9 18 | (-) 997 | 0.047005 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.196595
Printed all double excitations greater than 0.036748
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
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 0.2262833991 6.1574845134
2 1.0751982213 29.2576319023
3 1.3739735556 37.3877223148
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.860200370529014
@@ 3 2 -198.011285548308251
@@ 3 3 -197.712510214068033
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7083 %
Double Excitation Contribution : 5.2917 %
||T1||/||T2|| : 4.2305
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 | 14 | | 0.968319 |
+-----------------------------------------------------------------------------+
| 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.048594 |
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.180378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.194636
Printed all double excitations greater than 0.046007
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.2576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.0852 %
Double Excitation Contribution : 95.9148 %
||T1||/||T2|| : 0.2064
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 | 7 | | -0.069283 |
| 5 7 | 1 1 | 14 | | 0.165683 |
| 5 7 | 2 1 | 15 | | -0.075780 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.269116 |
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | -0.923345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.040424
Printed all double excitations greater than 0.195872
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.3877 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0836 %
Double Excitation Contribution : 8.9164 %
||T1||/||T2|| : 3.1961
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 | 15 | | 0.941954 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.096815 |
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.067211 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.109298 |
| 5 5 7 5 | 6 3 1 1 | 19 17 | 323 | -0.060611 |
| 8 5 2 1 | 1 3 1 2 | 5 9 | 822 | 0.094419 |
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | -0.061395 |
| 1 1 7 5 | 1 3 1 1 | 15 19 | 1022 | -0.108964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.190875
Printed all double excitations greater than 0.059721
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
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 0.1728910845 4.7046057281
2 1.0261072574 27.9217988211
3 1.3408183847 36.4855242219
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.913592685085547
@@ 3 2 -198.060376512255829
@@ 3 3 -197.745665384932664
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7998 %
Double Excitation Contribution (+/-): 0.1520 % / 1.0482 %
||T1||/||T2|| : 9.0728
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 | 14 | | 0.987737 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.071146 |
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.029824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.198796
Printed all double excitations greater than 0.021911
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.9218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.5538 %
Double Excitation Contribution (+/-): 1.6681 % / 88.7781 %
||T1||/||T2|| : 0.3250
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 | 7 | | -0.143218 |
| 5 7 | 1 1 | 14 | | 0.224386 |
| 5 7 | 2 1 | 15 | | -0.121175 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | -0.215814 |
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.898675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.061819
Printed all double excitations greater than 0.190206
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.4855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6240 %
Double Excitation Contribution (+/-): 0.3651 % / 3.0109 %
||T1||/||T2|| : 5.3499
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 15 | | 0.952153 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 1 1 | 2 18 | (-) 325 | 0.037499 |
| 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | 0.107744 |
| 5 5 7 5 | 1 3 1 1 | 14 17 | (-) 318 | 0.037810 |
| 8 5 2 1 | 1 3 1 2 | 5 9 | (+) 822 | 0.041358 |
| 8 5 2 1 | 1 3 1 2 | 5 9 | (-) 822 | -0.046689 |
| 1 1 7 5 | 1 3 1 1 | 15 19 | (-) 1022 | 0.047005 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.196595
Printed all double excitations greater than 0.036748
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1272
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5770956456 15.7035713388
2 1.1504465218 31.3052423189
3 1.5308172676 41.6556568250
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.509388124017136
@@ 4 2 -197.936037247790836
@@ 4 3 -197.555666501992079
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7036 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0585 %
Double Excitation Contribution : 99.9415 %
||T1||/||T2|| : 0.0242
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 | 5 | | -0.005662 |
| 3 2 | 1 1 | 3 | | -0.005662 |
| 6 7 | 1 1 | 10 | | 0.014865 |
| 6 7 | 2 1 | 11 | | 0.005821 |
| 7 6 | 1 1 | 8 | | 0.014865 |
| 7 6 | 2 1 | 9 | | 0.005821 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.894811 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | -0.426303 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.004837
Printed all double excitations greater than 0.199942
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.3052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4056 %
Double Excitation Contribution : 99.5944 %
||T1||/||T2|| : 0.0638
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 | 5 | | 0.037720 |
| 3 2 | 1 1 | 3 | | 0.037720 |
| 6 7 | 1 1 | 10 | | 0.023144 |
| 7 6 | 1 1 | 8 | | 0.023144 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.411218 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.883506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.012738
Printed all double excitations greater than 0.199594
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.6557 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4406 %
Double Excitation Contribution : 1.5594 %
||T1||/||T2|| : 7.9452
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 | 5 | | -0.538229 |
| 3 2 | 1 1 | 3 | | 0.538229 |
| 6 7 | 1 1 | 10 | | -0.450009 |
| 7 6 | 1 1 | 8 | | 0.450009 |
+-----------------------------------------------------------------------------+
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | 0.041356 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.041356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.198434
Printed all double excitations greater than 0.024975
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2533
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 0.5605177071 15.2524626848
2 1.0734997146 29.2114131823
3 1.4683831407 39.9567378091
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.525966062516346
@@ 4 2 -198.012984055069268
@@ 4 3 -197.618100628929113
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2525 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2330 %
Double Excitation Contribution (+/-): 0.0553 % / 99.7117 %
||T1||/||T2|| : 0.0483
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | -0.030499 |
| 6 7 | 2 1 | 11 | | -0.011996 |
| 7 6 | 1 1 | 8 | | 0.030499 |
| 7 6 | 2 1 | 9 | | 0.011996 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.915473 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.375377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.009654
Printed all double excitations greater than 0.199767
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.2114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2683 %
Double Excitation Contribution (+/-): 0.0760 % / 98.6557 %
||T1||/||T2|| : 0.1133
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 | 5 | | -0.067729 |
| 3 2 | 1 1 | 3 | | 0.067729 |
| 6 7 | 1 1 | 10 | | -0.038551 |
| 7 6 | 1 1 | 8 | | 0.038551 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.358602 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.901807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.022524
Printed all double excitations greater than 0.198728
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.9567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4957 %
Double Excitation Contribution (+/-): 0.0580 % / 0.4463 %
||T1||/||T2|| : 14.0463
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 | 5 | | -0.530271 |
| 3 2 | 1 1 | 3 | | -0.530271 |
| 6 7 | 1 1 | 10 | | -0.464927 |
| 7 6 | 1 1 | 8 | | -0.464927 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | 0.021444 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | -0.021444 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | 0.018790 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | 0.018790 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9982
Printed all single excitations greater than 0.199495
Printed all double excitations greater than 0.014203
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1468
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 0.6562888177 17.8585271709
2 1.0828525233 29.4659160540
3 1.0999302487 29.9306246026
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.430194951942525
@@ 5 2 -198.003631246343360
@@ 5 3 -197.986553520892613
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.8585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5117 %
Double Excitation Contribution : 4.4883 %
||T1||/||T2|| : 4.6131
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.946165 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | 0.052712 |
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.141211 |
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.048603 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.048603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.195460
Printed all double excitations greater than 0.042371
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.4659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4760 %
Double Excitation Contribution : 99.5240 %
||T1||/||T2|| : 0.0692
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 | 22 | | -0.043049 |
| 3 7 | 1 1 | 24 | | 0.043049 |
| 6 2 | 1 1 | 13 | | -0.021456 |
| 7 3 | 1 1 | 15 | | 0.021456 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | -0.687655 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.687655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.013799
Printed all double excitations greater than 0.199523
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.9306 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.8435 %
Double Excitation Contribution : 88.1565 %
||T1||/||T2|| : 0.3665
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 1 | 1 | | -0.330524 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.634683 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.634683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.068829
Printed all double excitations greater than 0.187783
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2911
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 0.3450544926 9.3894103726
2 0.6422946305 17.4777259676
3 1.2230600259 33.2811562780
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.741429276993500
@@ 5 2 -198.444189139093083
@@ 5 3 -197.863423743683654
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5283 %
Double Excitation Contribution (+/-): 0.0975 % / 0.3742 %
||T1||/||T2|| : 14.5261
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.989593 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 1 2 1 | 7 1 | (-) 7 | -0.015104 |
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.014113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.199528
Printed all double excitations greater than 0.013736
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5279 %
Double Excitation Contribution (+/-): 0.0536 % / 99.4184 %
||T1||/||T2|| : 0.0729
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 | 22 | | 0.029558 |
| 3 7 | 1 1 | 24 | | 0.029558 |
| 5 1 | 1 1 | 1 | | 0.033198 |
| 5 1 | 1 2 | 7 | | 0.037578 |
| 6 2 | 1 1 | 13 | | -0.017960 |
| 7 3 | 1 1 | 15 | | -0.017960 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | 0.700121 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | 0.700121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.014532
Printed all double excitations greater than 0.199471
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.2812 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3155 %
Double Excitation Contribution (+/-): 0.1284 % / 1.5561 %
||T1||/||T2|| : 7.6397
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 | 22 | | -0.266742 |
| 3 7 | 1 1 | 24 | | -0.266742 |
| 5 1 | 1 1 | 1 | | -0.887869 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | -0.086020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.198308
Printed all double excitations greater than 0.025958
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
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 0.3774469261 10.2708533237
2 0.9387957762 25.5459325616
3 1.4920751980 40.6014314831
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.709036843580947
@@ 6 2 -198.147687993406265
@@ 6 3 -197.594408571627838
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0561 %
Double Excitation Contribution : 10.9439 %
||T1||/||T2|| : 2.8526
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 | 5 | | 0.939302 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.068788 |
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.290251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.188739
Printed all double excitations greater than 0.066163
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.5459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.8340 %
Double Excitation Contribution : 90.1660 %
||T1||/||T2|| : 0.3303
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 | 15 | | -0.077279 |
| 5 2 | 1 1 | 5 | | 0.295104 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.916748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.062718
Printed all double excitations greater than 0.189912
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.6014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.1322 %
Double Excitation Contribution : 90.8678 %
||T1||/||T2|| : 0.3170
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 | 15 | | -0.237181 |
| 5 2 | 1 1 | 5 | | 0.070558 |
| 5 2 | 2 1 | 6 | | 0.168838 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | 0.624155 |
| 1 1 6 1 | 3 1 1 2 | 16 6 | 586 | -0.672645 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.060439
Printed all double excitations greater than 0.190649
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
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 0.3473888694 9.4529319958
2 0.8643375489 23.5198211314
3 1.4569564025 39.6458004459
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.739094900223677
@@ 6 2 -198.222146220690519
@@ 6 3 -197.629527367120772
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0241 %
Double Excitation Contribution (+/-): 0.1310 % / 1.8449 %
||T1||/||T2|| : 7.0434
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 | 5 | | 0.984204 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.113686 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.198014
Printed all double excitations greater than 0.028113
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.5198 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.8965 %
Double Excitation Contribution (+/-): 1.3182 % / 78.7852 %
||T1||/||T2|| : 0.4984
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 | 15 | | -0.156229 |
| 5 2 | 1 1 | 5 | | 0.400808 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | -0.859182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.089211
Printed all double excitations greater than 0.179001
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.6458 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4423 %
Double Excitation Contribution (+/-): 0.1352 % / 1.4225 %
||T1||/||T2|| : 7.9496
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 | 14 | | 0.736461 |
| 5 2 | 2 1 | 6 | | 0.644972 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 1 1 1 1 | 13 1 | (-) 13 | 0.025158 |
| 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | -0.058405 |
| 5 1 2 1 | 3 1 1 2 | 7 6 | (-) 577 | 0.037870 |
| 1 1 6 1 | 3 1 1 2 | 16 6 | (-) 586 | 0.044727 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.198436
Printed all double excitations greater than 0.024962
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
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 0.3774469261 10.2708533237
2 0.9387957762 25.5459325616
3 1.4920751980 40.6014314831
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.709036843580947
@@ 7 2 -198.147687993406294
@@ 7 3 -197.594408571627838
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0561 %
Double Excitation Contribution : 10.9439 %
||T1||/||T2|| : 2.8526
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 | 6 | | 0.939302 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.068788 |
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.290251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.188739
Printed all double excitations greater than 0.066163
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.5459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.8340 %
Double Excitation Contribution : 90.1660 %
||T1||/||T2|| : 0.3303
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 | 16 | | -0.077279 |
| 5 3 | 1 1 | 6 | | 0.295104 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.916748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.062718
Printed all double excitations greater than 0.189912
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.6014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.1322 %
Double Excitation Contribution : 90.8678 %
||T1||/||T2|| : 0.3170
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 | 16 | | -0.237181 |
| 5 3 | 1 1 | 6 | | 0.070558 |
| 5 3 | 2 1 | 7 | | 0.168838 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | 0.624155 |
| 7 1 1 1 | 2 3 1 2 | 2 8 | 819 | -0.672645 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.060439
Printed all double excitations greater than 0.190649
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
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 0.3473888694 9.4529319958
2 0.8643375489 23.5198211314
3 1.4569564025 39.6458004459
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.739094900223677
@@ 7 2 -198.222146220690519
@@ 7 3 -197.629527367120772
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0241 %
Double Excitation Contribution (+/-): 0.1310 % / 1.8449 %
||T1||/||T2|| : 7.0434
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 | 6 | | 0.984204 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.113686 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.198014
Printed all double excitations greater than 0.028113
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.5198 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.8965 %
Double Excitation Contribution (+/-): 1.3182 % / 78.7852 %
||T1||/||T2|| : 0.4984
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 | 16 | | -0.156229 |
| 5 3 | 1 1 | 6 | | 0.400808 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | -0.859182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.089211
Printed all double excitations greater than 0.179001
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.6458 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4423 %
Double Excitation Contribution (+/-): 0.1352 % / 1.4225 %
||T1||/||T2|| : 7.9496
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 | 15 | | 0.736461 |
| 5 3 | 2 1 | 7 | | 0.644972 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 2 1 1 1 | 14 1 | (-) 14 | 0.025158 |
| 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | -0.058405 |
| 7 1 1 1 | 2 3 1 2 | 2 8 | (-) 819 | 0.044727 |
| 3 1 5 1 | 1 2 1 2 | 12 7 | (-) 810 | 0.037870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.198436
Printed all double excitations greater than 0.024962
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1272
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6361852806 17.3114820990
2 1.0828525233 29.4659160537
3 1.3918191442 37.8733254843
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.450298489039540
@@ 8 2 -198.003631246353336
@@ 8 3 -197.694664625406006
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.3115 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0664 %
Double Excitation Contribution : 99.9336 %
||T1||/||T2|| : 0.0258
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 | 10 | | 0.014170 |
| 3 6 | 1 1 | 8 | | -0.014170 |
| 6 3 | 1 1 | 5 | | -0.009468 |
| 7 2 | 1 1 | 3 | | 0.009468 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.702048 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.702048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.005152
Printed all double excitations greater than 0.199934
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.4659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4760 %
Double Excitation Contribution : 99.5240 %
||T1||/||T2|| : 0.0692
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 | 10 | | -0.043049 |
| 3 6 | 1 1 | 8 | | -0.043049 |
| 6 3 | 1 1 | 5 | | -0.021456 |
| 7 2 | 1 1 | 3 | | -0.021456 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.687655 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.687655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.013799
Printed all double excitations greater than 0.199523
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.8733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8825 %
Double Excitation Contribution : 3.1175 %
||T1||/||T2|| : 5.5747
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 | 10 | | 0.688843 |
| 3 6 | 1 1 | 8 | | -0.688843 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | -0.042762 |
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | -0.074114 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | 0.074114 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | 0.042762 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.196858
Printed all double excitations greater than 0.035313
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2533
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6396834775 17.4066728791
2 0.9939177236 27.0458770513
3 1.3489564125 36.7069712228
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.446800292130803
@@ 8 2 -198.092566045983688
@@ 8 3 -197.737527357140095
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.4067 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2663 %
Double Excitation Contribution (+/-): 0.0543 % / 99.6794 %
||T1||/||T2|| : 0.0517
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 | 10 | | 0.028453 |
| 3 6 | 1 1 | 8 | | 0.028453 |
| 6 3 | 1 1 | 5 | | -0.018731 |
| 7 2 | 1 1 | 3 | | -0.018731 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.701160 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.701160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.010321
Printed all double excitations greater than 0.199734
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.0459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3569 %
Double Excitation Contribution (+/-): 0.0789 % / 98.5642 %
||T1||/||T2|| : 0.1173
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 | 10 | | -0.070849 |
| 3 6 | 1 1 | 8 | | 0.070849 |
| 6 3 | 1 1 | 5 | | -0.038831 |
| 7 2 | 1 1 | 3 | | 0.038831 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.684345 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.684345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.023297
Printed all double excitations greater than 0.198638
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.7070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0344 %
Double Excitation Contribution (+/-): 0.2716 % / 0.6941 %
||T1||/||T2|| : 10.1272
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 | 10 | | 0.687778 |
| 3 6 | 1 1 | 8 | | 0.687778 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.034950 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.034950 |
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.026572 |
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.026572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.199032
Printed all double excitations greater than 0.019653
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 24
Number of t2 amplitudes : 1517
Total number of amplitudes in ccsd : 1541
Iter. 1: Coupled cluster RSTAR energy : -199.0864837696330483
Iter. 1: Coupled cluster CC3 energy : -199.0939127788277574
Iter. 2: Coupled cluster CC3 energy : -199.0935527107421308
Iter. 3: Coupled cluster CC3 energy : -199.0940531846554222
Iter. 4: Coupled cluster CC3 energy : -199.0940996670875052
Iter. 5: Coupled cluster CC3 energy : -199.0940784905238559
Iter. 6: Coupled cluster CC3 energy : -199.0940826116715243
Iter. 7: Coupled cluster CC3 energy : -199.0940823213935005
Iter. 8: Coupled cluster CC3 energy : -199.0940824391329045
Iter. 9: Coupled cluster CC3 energy : -199.0940823852403696
Iter. 10: Coupled cluster CC3 energy : -199.0940823394106758
Iter. 11: Coupled cluster CC3 energy : -199.0940823441715395
CC3 energy converged to within 0.10D-07 is -199.094082344172
Final 2-norm of the CC vector function: 1.81443380D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.6897593141
Total RSTAR energy: -199.0864837696
Total CC3 energy: -199.0940823442
+--------------------------------------------+
! 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: 1541
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.976659
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4557321841 12.4011035573
2 0.4708869554 12.8134858624
3 0.9104737333 24.7752505708
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.638350160111628
@@ 1 2 -198.623195388789441
@@ 1 3 -198.183608610839798
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0878 %
Double Excitation Contribution : 99.9122 %
||T1||/||T2|| : 0.0296
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 | 11 | | -0.006381 |
| 3 3 | 1 1 | 13 | | 0.006381 |
| 6 6 | 1 1 | 21 | | 0.018047 |
| 6 6 | 2 1 | 22 | | 0.008102 |
| 7 7 | 1 1 | 23 | | -0.018047 |
| 7 7 | 2 1 | 24 | | -0.008102 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.646678 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.646678 |
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.256986 |
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.256986 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.005927
Printed all double excitations greater than 0.199912
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5512 %
Double Excitation Contribution : 99.4488 %
||T1||/||T2|| : 0.0744
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | -0.067213 |
| 6 6 | 1 1 | 21 | | 0.018147 |
| 7 7 | 1 1 | 23 | | 0.018147 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.631512 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.631512 |
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.284750 |
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.284750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.014848
Printed all double excitations greater than 0.199448
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.7753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 48.8022 %
Double Excitation Contribution : 51.1978 %
||T1||/||T2|| : 0.9763
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | 0.691282 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.510530 |
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.305650 |
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.305650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.139717
Printed all double excitations greater than 0.143105
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.910474
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.457385 12.446082
2 0.472395 12.854527
3 0.911842 24.812470
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.911842
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.457352 12.445185
2 0.472365 12.853709
3 0.911823 24.811964
Converged root to diff. 0.000019 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -198.182259415065005
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0882 %
Double Excitation Contribution : 99.9118 %
||T1||/||T2|| : 0.0297
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 | 11 | | -0.006405 |
| 3 3 | 1 1 | 13 | | 0.006405 |
| 6 6 | 1 1 | 21 | | 0.018091 |
| 6 6 | 2 1 | 22 | | 0.008096 |
| 7 7 | 1 1 | 23 | | -0.018091 |
| 7 7 | 2 1 | 24 | | -0.008096 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.646220 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.646220 |
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.258092 |
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.258092 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.005939
Printed all double excitations greater than 0.199912
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5520 %
Double Excitation Contribution : 99.4480 %
||T1||/||T2|| : 0.0745
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | -0.067248 |
| 6 6 | 1 1 | 21 | | 0.018184 |
| 7 7 | 1 1 | 23 | | 0.018184 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.631161 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.631161 |
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.285528 |
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.285528 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.014859
Printed all double excitations greater than 0.199447
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.8120 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 49.2903 %
Double Excitation Contribution : 50.7097 %
||T1||/||T2|| : 0.9859
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | 0.694767 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.510959 |
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.301696 |
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.301696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.140414
Printed all double excitations greater than 0.142422
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= 0.472365
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.467173 12.712429
2 0.481386 13.099166
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= 0.481386
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.466987 12.707370
2 0.481215 13.094525
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= 0.481215
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.466991 12.707463
2 0.481218 13.094611
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 -198.612864229926771
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0903 %
Double Excitation Contribution : 99.9097 %
||T1||/||T2|| : 0.0301
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | -0.006560 |
| 3 3 | 1 1 | 13 | | 0.006560 |
| 6 6 | 1 1 | 21 | | 0.018323 |
| 6 6 | 2 1 | 22 | | 0.008077 |
| 7 7 | 1 1 | 23 | | -0.018323 |
| 7 7 | 2 1 | 24 | | -0.008077 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.643684 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.643684 |
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.264146 |
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.264146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.006010
Printed all double excitations greater than 0.199910
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0946 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5572 %
Double Excitation Contribution : 99.4428 %
||T1||/||T2|| : 0.0749
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | -0.067487 |
| 6 6 | 1 1 | 21 | | 0.018400 |
| 7 7 | 1 1 | 23 | | 0.018400 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.629224 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.629224 |
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.289769 |
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.289769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.014929
Printed all double excitations greater than 0.199442
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.466991
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.467283 12.715417
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.467283
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.467277 12.715259
Converged root to diff. 0.000006 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -198.626805162304237
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0904 %
Double Excitation Contribution : 99.9096 %
||T1||/||T2|| : 0.0301
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | -0.006563 |
| 3 3 | 1 1 | 13 | | 0.006563 |
| 6 6 | 1 1 | 21 | | 0.018332 |
| 6 6 | 2 1 | 22 | | 0.008080 |
| 7 7 | 1 1 | 23 | | -0.018332 |
| 7 7 | 2 1 | 24 | | -0.008080 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.643656 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.643656 |
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.264203 |
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.264203 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.006013
Printed all double excitations greater than 0.199910
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3058
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= 1.468381
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9469139034 25.7668380379
2 1.3803091539 37.5601227143
3 1.4635499203 39.8252191912
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.147168440819627
@@ 1 2 -197.713773190308075
@@ 1 3 -197.630532423892845
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.7668 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4486 %
Double Excitation Contribution (+/-): 0.1678 % / 1.3836 %
||T1||/||T2|| : 7.9659
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | 0.982329 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.066819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.198442
Printed all double excitations greater than 0.024911
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.5601 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4468 %
Double Excitation Contribution (+/-): 0.0920 % / 0.4612 %
||T1||/||T2|| : 13.4075
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 | 11 | | -0.514621 |
| 3 3 | 1 1 | 13 | | -0.514621 |
| 6 6 | 1 1 | 21 | | -0.461276 |
| 7 7 | 1 1 | 23 | | -0.461276 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | -0.024876 |
| 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | -0.024876 |
| 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | 0.021304 |
| 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | 0.021304 |
| 5 6 2 1 | 1 1 1 2 | 5 3 | (-) 1084 | -0.015046 |
| 5 7 3 1 | 1 1 1 2 | 6 3 | (-) 1279 | -0.015046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.199446
Printed all double excitations greater than 0.014876
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.8252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3479 %
Double Excitation Contribution (+/-): 0.0723 % / 0.5798 %
||T1||/||T2|| : 12.3428
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 | 11 | | 0.532716 |
| 3 3 | 1 1 | 13 | | -0.532716 |
| 6 6 | 1 1 | 21 | | 0.461322 |
| 7 7 | 1 1 | 23 | | -0.461322 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.028120 |
| 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | -0.028120 |
| 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | -0.023568 |
| 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | 0.023568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9979
Printed all single excitations greater than 0.199347
Printed all double excitations greater than 0.016151
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= 1.463550
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.946914 25.766852
2 1.380313 37.560232
3 1.463555 39.825349
Converged root to diff. -0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -197.630527662618618
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.7669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4486 %
Double Excitation Contribution (+/-): 0.1678 % / 1.3836 %
||T1||/||T2|| : 7.9659
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | 0.982329 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.066819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.198442
Printed all double excitations greater than 0.024911
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.5602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4468 %
Double Excitation Contribution (+/-): 0.0920 % / 0.4612 %
||T1||/||T2|| : 13.4075
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 | 11 | | -0.514621 |
| 3 3 | 1 1 | 13 | | -0.514621 |
| 6 6 | 1 1 | 21 | | -0.461276 |
| 7 7 | 1 1 | 23 | | -0.461276 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | -0.024876 |
| 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | -0.024876 |
| 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | 0.021304 |
| 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | 0.021304 |
| 5 6 2 1 | 1 1 1 2 | 5 3 | (-) 1084 | -0.015046 |
| 5 7 3 1 | 1 1 1 2 | 6 3 | (-) 1279 | -0.015046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.199446
Printed all double excitations greater than 0.014876
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.8253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3479 %
Double Excitation Contribution (+/-): 0.0723 % / 0.5798 %
||T1||/||T2|| : 12.3428
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 | 11 | | 0.532716 |
| 3 3 | 1 1 | 13 | | -0.532716 |
| 6 6 | 1 1 | 21 | | 0.461322 |
| 7 7 | 1 1 | 23 | | -0.461322 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.028120 |
| 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | -0.028120 |
| 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | -0.023568 |
| 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | 0.023568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9979
Printed all single excitations greater than 0.199347
Printed all double excitations greater than 0.016151
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= 1.380313
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.947015 25.769602
2 1.380399 37.562566
Converged root to diff. -0.000086 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -197.713683398131366
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.7696 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4522 %
Double Excitation Contribution (+/-): 0.1676 % / 1.3802 %
||T1||/||T2|| : 7.9756
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | 0.982347 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.066694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.198446
Printed all double excitations greater than 0.024882
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.5626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4486 %
Double Excitation Contribution (+/-): 0.0918 % / 0.4596 %
||T1||/||T2|| : 13.4301
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 | 11 | | -0.514667 |
| 3 3 | 1 1 | 13 | | -0.514667 |
| 6 6 | 1 1 | 21 | | -0.461231 |
| 7 7 | 1 1 | 23 | | -0.461231 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | -0.024805 |
| 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | -0.024805 |
| 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | 0.021240 |
| 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | 0.021240 |
| 5 6 2 1 | 1 1 1 2 | 5 3 | (-) 1084 | -0.015023 |
| 5 7 3 1 | 1 1 1 2 | 6 3 | (-) 1279 | -0.015023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.199448
Printed all double excitations greater than 0.014851
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.947015
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.947477 25.782154
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.947477
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.947477 25.782153
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -198.146605624279289
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.7822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4693 %
Double Excitation Contribution (+/-): 0.1668 % / 1.3639 %
||T1||/||T2|| : 8.0205
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | 0.982435 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.066075 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198463
Printed all double excitations greater than 0.024745
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
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= 1.373974
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2233769300 6.0783954663
2 0.9502520013 25.8576723045
3 1.3494138216 36.7194179587
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.870705414154571
@@ 2 2 -198.143830342839891
@@ 2 3 -197.744668522537694
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2907 %
Double Excitation Contribution : 6.7093 %
||T1||/||T2|| : 3.7289
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 | 13 | | 0.960910 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.212708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.193174
Printed all double excitations greater than 0.051804
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.8577 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.0395 %
Double Excitation Contribution : 95.9605 %
||T1||/||T2|| : 0.2052
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 | 6 | | -0.061131 |
| 5 6 | 1 1 | 13 | | 0.182910 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.252050 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | -0.930699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.040197
Printed all double excitations greater than 0.195919
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.7194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.4870 %
Double Excitation Contribution : 70.5130 %
||T1||/||T2|| : 0.6467
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 | 14 | | 0.528414 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.709470 |
| 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | 0.323372 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | -0.186954 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.108604
Printed all double excitations greater than 0.167944
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= 1.349414
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223410 6.079295
2 0.950963 25.877020
3 1.349898 36.732606
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= 1.349898
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223409 6.079280
2 0.950949 25.876631
3 1.349889 36.732343
Converged root to diff. 0.000010 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -197.744193524329461
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2999 %
Double Excitation Contribution : 6.7001 %
||T1||/||T2|| : 3.7316
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 | 13 | | 0.960959 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.212515 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.193184
Printed all double excitations greater than 0.051769
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.8766 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.0412 %
Double Excitation Contribution : 95.9588 %
||T1||/||T2|| : 0.2052
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 | 6 | | -0.061175 |
| 5 6 | 1 1 | 13 | | 0.182885 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.252332 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | -0.930592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.040206
Printed all double excitations greater than 0.195917
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.7323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.2136 %
Double Excitation Contribution : 69.7864 %
||T1||/||T2|| : 0.6580
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 | 14 | | 0.535127 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.705022 |
| 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | 0.321514 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | -0.186152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.109934
Printed all double excitations greater than 0.167077
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.950949
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223921 6.093191
2 0.961340 26.159395
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.961340
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223908 6.092854
2 0.961096 26.152756
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.961096
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223909 6.092861
2 0.961102 26.152917
Converged root to diff. -0.000006 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.132980306230536
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4315 %
Double Excitation Contribution : 6.5685 %
||T1||/||T2|| : 3.7715
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 | 13 | | 0.961654 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.209733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.193320
Printed all double excitations greater than 0.051258
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.1529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.0624 %
Double Excitation Contribution : 95.9376 %
||T1||/||T2|| : 0.2058
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 | 6 | | -0.061705 |
| 5 6 | 1 1 | 13 | | 0.182389 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.256151 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | -0.929138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.040311
Printed all double excitations greater than 0.195896
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.223909
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.224740 6.115500
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.224740
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.224740 6.115479
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -198.869342605644050
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6193 %
Double Excitation Contribution : 6.3807 %
||T1||/||T2|| : 3.8304
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 | 13 | | 0.962647 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.205707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.193514
Printed all double excitations greater than 0.050520
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
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= 1.340818
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1718012255 4.6749491544
2 0.9000583938 24.4918347664
3 1.2436277146 33.8408315565
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.922281118686641
@@ 2 2 -198.194023950323498
@@ 2 3 -197.850454629558811
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5415 %
Double Excitation Contribution (+/-): 0.1579 % / 1.3005 %
||T1||/||T2|| : 8.2197
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 | 13 | | 0.986287 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.031594 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.084246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.198536
Printed all double excitations greater than 0.024154
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.4918 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.5764 %
Double Excitation Contribution (+/-): 1.5801 % / 89.8435 %
||T1||/||T2|| : 0.3063
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 | 6 | | -0.123933 |
| 5 6 | 1 1 | 13 | | 0.248116 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.915099 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.058571
Printed all double excitations greater than 0.191231
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.8408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.3447 %
Double Excitation Contribution (+/-): 0.6591 % / 89.9962 %
||T1||/||T2|| : 0.3211
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 | 6 | | -0.068146 |
| 5 6 | 1 1 | 13 | | 0.122241 |
| 5 6 | 2 1 | 14 | | 0.250900 |
| 5 6 | 3 1 | 15 | | 0.074229 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | 0.901309 |
| 5 5 2 1 | 2 6 1 1 | 6 6 | (-) 766 | -0.192774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.061138
Printed all double excitations greater than 0.190426
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= 1.243628
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.171898 4.677583
2 0.902867 24.568267
3 1.246820 33.927692
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= 1.246820
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.171897 4.677554
2 0.902780 24.565883
3 1.246719 33.924959
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= 1.246719
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.171897 4.677554
2 0.902782 24.565958
3 1.246722 33.925041
Converged root to diff. -0.000003 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -197.847359986138230
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6776 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5482 %
Double Excitation Contribution (+/-): 0.1578 % / 1.2940 %
||T1||/||T2|| : 8.2390
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 | 13 | | 0.986326 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.031547 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.083933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.198543
Printed all double excitations greater than 0.024098
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.5660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.6102 %
Double Excitation Contribution (+/-): 1.5837 % / 89.8061 %
||T1||/||T2|| : 0.3069
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 | 6 | | -0.124308 |
| 5 6 | 1 1 | 13 | | 0.248093 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.914455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.058686
Printed all double excitations greater than 0.191196
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.9250 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.5724 %
Double Excitation Contribution (+/-): 0.6653 % / 89.7623 %
||T1||/||T2|| : 0.3254
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 6 | | -0.068909 |
| 5 6 | 1 1 | 13 | | 0.122954 |
| 5 6 | 2 1 | 14 | | 0.254618 |
| 5 6 | 3 1 | 15 | | 0.074275 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | 0.899289 |
| 5 5 2 1 | 2 6 1 1 | 6 6 | (-) 766 | -0.194835 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.061878
Printed all double excitations greater than 0.190187
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.902782
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.172227 4.686522
2 0.911686 24.808238
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.911686
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.172221 4.686369
2 0.911474 24.802471
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.911474
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.172221 4.686370
2 0.911479 24.802605
Converged root to diff. -0.000005 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.182603359757451
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5693 %
Double Excitation Contribution (+/-): 0.1573 % / 1.2734 %
||T1||/||T2|| : 8.3003
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 13 | | 0.986448 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.031396 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.082949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.198564
Printed all double excitations greater than 0.023922
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.8026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.7119 %
Double Excitation Contribution (+/-): 1.5938 % / 89.6943 %
||T1||/||T2|| : 0.3089
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 | 6 | | -0.125558 |
| 5 6 | 1 1 | 13 | | 0.247865 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.912513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.059032
Printed all double excitations greater than 0.191090
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.172221
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.172858 4.703706
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.172858
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.172858 4.703706
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 -198.921224326216134
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6045 %
Double Excitation Contribution (+/-): 0.1564 % / 1.2391 %
||T1||/||T2|| : 8.4058
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 | 13 | | 0.986653 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.031147 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.081287 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.198600
Printed all double excitations greater than 0.023627
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
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= 1.373974
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2233769300 6.0783954663
2 0.9502520013 25.8576723045
3 1.3494138216 36.7194179587
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.870705414154571
@@ 3 2 -198.143830342839891
@@ 3 3 -197.744668522537694
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2907 %
Double Excitation Contribution : 6.7093 %
||T1||/||T2|| : 3.7289
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 | 14 | | 0.960910 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.212708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.193174
Printed all double excitations greater than 0.051804
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.8577 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.0395 %
Double Excitation Contribution : 95.9605 %
||T1||/||T2|| : 0.2052
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 | 7 | | -0.061131 |
| 5 7 | 1 1 | 14 | | 0.182910 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.252050 |
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | -0.930699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.040197
Printed all double excitations greater than 0.195919
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.7194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.4870 %
Double Excitation Contribution : 70.5130 %
||T1||/||T2|| : 0.6467
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 | 15 | | 0.528414 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.709470 |
| 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | 0.323372 |
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | -0.186954 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.108604
Printed all double excitations greater than 0.167944
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= 1.349414
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223410 6.079295
2 0.950963 25.877020
3 1.349898 36.732606
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= 1.349898
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223409 6.079280
2 0.950949 25.876631
3 1.349889 36.732343
Converged root to diff. 0.000010 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -197.744193524329489
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2999 %
Double Excitation Contribution : 6.7001 %
||T1||/||T2|| : 3.7316
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 | 14 | | 0.960959 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.212515 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.193184
Printed all double excitations greater than 0.051769
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.8766 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.0412 %
Double Excitation Contribution : 95.9588 %
||T1||/||T2|| : 0.2052
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 | 7 | | -0.061175 |
| 5 7 | 1 1 | 14 | | 0.182885 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.252332 |
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | -0.930592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.040206
Printed all double excitations greater than 0.195917
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.7323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.2136 %
Double Excitation Contribution : 69.7864 %
||T1||/||T2|| : 0.6580
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 | 15 | | 0.535127 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.705022 |
| 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | 0.321514 |
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | -0.186152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.109934
Printed all double excitations greater than 0.167077
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.950949
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223921 6.093191
2 0.961340 26.159395
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.961340
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223908 6.092854
2 0.961096 26.152756
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.961096
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223909 6.092861
2 0.961102 26.152917
Converged root to diff. -0.000006 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.132980306230536
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4315 %
Double Excitation Contribution : 6.5685 %
||T1||/||T2|| : 3.7715
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 | 14 | | 0.961654 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.209733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.193320
Printed all double excitations greater than 0.051258
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.1529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.0624 %
Double Excitation Contribution : 95.9376 %
||T1||/||T2|| : 0.2058
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 | 7 | | -0.061705 |
| 5 7 | 1 1 | 14 | | 0.182389 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.256151 |
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | -0.929138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.040311
Printed all double excitations greater than 0.195896
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.223909
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.224740 6.115500
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.224740
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.224740 6.115479
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -198.869342605644050
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6193 %
Double Excitation Contribution : 6.3807 %
||T1||/||T2|| : 3.8304
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 | 14 | | 0.962647 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.205707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.193514
Printed all double excitations greater than 0.050520
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
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= 1.340818
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1718012255 4.6749491544
2 0.9000583938 24.4918347664
3 1.2436277146 33.8408315565
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.922281118686641
@@ 3 2 -198.194023950323498
@@ 3 3 -197.850454629558840
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5415 %
Double Excitation Contribution (+/-): 0.1579 % / 1.3005 %
||T1||/||T2|| : 8.2197
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 | 14 | | 0.986287 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.084246 |
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.031594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.198536
Printed all double excitations greater than 0.024154
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.4918 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.5764 %
Double Excitation Contribution (+/-): 1.5801 % / 89.8435 %
||T1||/||T2|| : 0.3063
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 | 7 | | -0.123933 |
| 5 7 | 1 1 | 14 | | 0.248116 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.915099 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.058571
Printed all double excitations greater than 0.191231
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.8408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.3447 %
Double Excitation Contribution (+/-): 0.6591 % / 89.9962 %
||T1||/||T2|| : 0.3211
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 | 7 | | -0.068146 |
| 5 7 | 1 1 | 14 | | 0.122241 |
| 5 7 | 2 1 | 15 | | 0.250900 |
| 5 7 | 3 1 | 16 | | 0.074229 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | 0.901309 |
| 3 5 5 1 | 1 1 1 2 | 12 7 | (-) 791 | -0.192774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.061138
Printed all double excitations greater than 0.190426
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= 1.243628
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.171898 4.677583
2 0.902867 24.568267
3 1.246820 33.927692
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= 1.246820
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.171897 4.677554
2 0.902780 24.565883
3 1.246719 33.924959
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= 1.246719
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.171897 4.677554
2 0.902782 24.565958
3 1.246722 33.925041
Converged root to diff. -0.000003 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -197.847359986138258
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6776 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5482 %
Double Excitation Contribution (+/-): 0.1578 % / 1.2940 %
||T1||/||T2|| : 8.2390
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 | 14 | | 0.986326 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.083933 |
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.031547 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.198543
Printed all double excitations greater than 0.024098
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.5660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.6102 %
Double Excitation Contribution (+/-): 1.5837 % / 89.8061 %
||T1||/||T2|| : 0.3069
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 | 7 | | -0.124308 |
| 5 7 | 1 1 | 14 | | 0.248093 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.914455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.058686
Printed all double excitations greater than 0.191196
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.9250 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.5724 %
Double Excitation Contribution (+/-): 0.6653 % / 89.7623 %
||T1||/||T2|| : 0.3254
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 7 | | -0.068909 |
| 5 7 | 1 1 | 14 | | 0.122954 |
| 5 7 | 2 1 | 15 | | 0.254618 |
| 5 7 | 3 1 | 16 | | 0.074275 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | 0.899289 |
| 3 5 5 1 | 1 1 1 2 | 12 7 | (-) 791 | -0.194835 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.061878
Printed all double excitations greater than 0.190187
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.902782
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.172227 4.686522
2 0.911686 24.808238
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.911686
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.172221 4.686369
2 0.911474 24.802471
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.911474
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.172221 4.686370
2 0.911479 24.802605
Converged root to diff. -0.000005 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.182603359757451
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5693 %
Double Excitation Contribution (+/-): 0.1573 % / 1.2734 %
||T1||/||T2|| : 8.3003
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 14 | | 0.986448 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.082949 |
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.031396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.198564
Printed all double excitations greater than 0.023922
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.8026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.7119 %
Double Excitation Contribution (+/-): 1.5938 % / 89.6943 %
||T1||/||T2|| : 0.3089
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 | 7 | | -0.125558 |
| 5 7 | 1 1 | 14 | | 0.247865 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.912513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.059032
Printed all double excitations greater than 0.191090
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.172221
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.172858 4.703706
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.172858
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.172858 4.703706
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 -198.921224326216134
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6045 %
Double Excitation Contribution (+/-): 0.1564 % / 1.2391 %
||T1||/||T2|| : 8.4058
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 | 14 | | 0.986653 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.081287 |
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.031147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.198600
Printed all double excitations greater than 0.023627
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1272
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= 1.530817
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4394713820 11.9586246239
2 0.9275719996 25.2405180622
3 1.5263596777 41.5343596317
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.654610962208864
@@ 4 2 -198.166510344618416
@@ 4 3 -197.567722666501908
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0427 %
Double Excitation Contribution : 99.9573 %
||T1||/||T2|| : 0.0207
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 | 5 | | -0.004354 |
| 3 2 | 1 1 | 3 | | -0.004354 |
| 6 7 | 1 1 | 10 | | 0.012563 |
| 6 7 | 2 1 | 11 | | 0.005798 |
| 7 6 | 1 1 | 8 | | 0.012563 |
| 7 6 | 2 1 | 9 | | 0.005798 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.928279 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | -0.348710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.004133
Printed all double excitations greater than 0.199957
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.2405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1140 %
Double Excitation Contribution : 99.8860 %
||T1||/||T2|| : 0.0338
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.020667 |
| 2 3 | 2 1 | 6 | | 0.007099 |
| 3 2 | 1 1 | 3 | | 0.020667 |
| 3 2 | 2 1 | 4 | | 0.007099 |
| 6 7 | 1 1 | 10 | | 0.009259 |
| 7 6 | 1 1 | 8 | | 0.009259 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.344278 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.925307 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.006751
Printed all double excitations greater than 0.199886
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.5344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1078 %
Double Excitation Contribution : 1.8922 %
||T1||/||T2|| : 7.2006
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 | 5 | | -0.542436 |
| 3 2 | 1 1 | 3 | | 0.542436 |
| 6 7 | 1 1 | 10 | | -0.443054 |
| 7 6 | 1 1 | 8 | | 0.443054 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | 0.028320 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | -0.028320 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | 0.054029 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.054029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.198099
Printed all double excitations greater than 0.027512
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= 1.526360
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.439623 11.962759
2 0.927878 25.248857
3 1.526365 41.534491
Converged root to diff. -0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -197.567717836786557
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0427 %
Double Excitation Contribution : 99.9573 %
||T1||/||T2|| : 0.0207
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 | 5 | | -0.004352 |
| 3 2 | 1 1 | 3 | | -0.004352 |
| 6 7 | 1 1 | 10 | | 0.012562 |
| 6 7 | 2 1 | 11 | | 0.005797 |
| 7 6 | 1 1 | 8 | | 0.012562 |
| 7 6 | 2 1 | 9 | | 0.005797 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.928212 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | -0.348889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.004133
Printed all double excitations greater than 0.199957
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.2489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1141 %
Double Excitation Contribution : 99.8859 %
||T1||/||T2|| : 0.0338
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.020682 |
| 2 3 | 2 1 | 6 | | 0.007099 |
| 3 2 | 1 1 | 3 | | 0.020682 |
| 3 2 | 2 1 | 4 | | 0.007099 |
| 6 7 | 1 1 | 10 | | 0.009264 |
| 7 6 | 1 1 | 8 | | 0.009264 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.344448 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.925231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.006756
Printed all double excitations greater than 0.199886
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.5345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1078 %
Double Excitation Contribution : 1.8922 %
||T1||/||T2|| : 7.2006
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 | 5 | | -0.542436 |
| 3 2 | 1 1 | 3 | | 0.542436 |
| 6 7 | 1 1 | 10 | | -0.443054 |
| 7 6 | 1 1 | 8 | | 0.443054 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | 0.028320 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | -0.028320 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | 0.054029 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.054029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.198099
Printed all double excitations greater than 0.027512
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.927878
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.456955 12.434389
2 0.961977 26.176728
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.961977
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.456103 12.411207
2 0.960345 26.132320
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.960345
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.456145 12.412326
2 0.960424 26.134469
Converged root to diff. -0.000079 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.133658235482216
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4123 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0446 %
Double Excitation Contribution : 99.9554 %
||T1||/||T2|| : 0.0211
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 | 5 | | -0.004552 |
| 3 2 | 1 1 | 3 | | -0.004552 |
| 6 7 | 1 1 | 10 | | 0.012864 |
| 6 7 | 2 1 | 11 | | 0.005769 |
| 7 6 | 1 1 | 8 | | 0.012864 |
| 7 6 | 2 1 | 9 | | 0.005769 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.921247 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | -0.366556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.004224
Printed all double excitations greater than 0.199955
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.1345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1389 %
Double Excitation Contribution : 99.8611 %
||T1||/||T2|| : 0.0373
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 | 5 | | 0.022715 |
| 3 2 | 1 1 | 3 | | 0.022715 |
| 6 7 | 1 1 | 10 | | 0.010958 |
| 7 6 | 1 1 | 8 | | 0.010958 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.360635 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.917228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.007454
Printed all double excitations greater than 0.199861
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.456145
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.467501 12.721363
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.467501
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.467272 12.715106
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.467272
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.467276 12.715233
Converged root to diff. -0.000005 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -198.626806119230281
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7152 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0459 %
Double Excitation Contribution : 99.9541 %
||T1||/||T2|| : 0.0214
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.004679 |
| 3 2 | 1 1 | 3 | | -0.004679 |
| 6 7 | 1 1 | 10 | | 0.013059 |
| 6 7 | 2 1 | 11 | | 0.005756 |
| 7 6 | 1 1 | 8 | | 0.013059 |
| 7 6 | 2 1 | 9 | | 0.005756 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.917129 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | -0.376562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.004284
Printed all double excitations greater than 0.199954
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2533
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= 1.468383
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4149149990 11.2904114526
2 0.8573412995 23.3294434984
3 1.4635499585 39.8252202318
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.679167345160664
@@ 4 2 -198.236741044720361
@@ 4 3 -197.630532385650639
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1647 %
Double Excitation Contribution (+/-): 0.0569 % / 99.7784 %
||T1||/||T2|| : 0.0406
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 | 10 | | -0.025177 |
| 6 7 | 2 1 | 11 | | -0.011890 |
| 7 6 | 1 1 | 8 | | 0.025177 |
| 7 6 | 2 1 | 9 | | 0.011890 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.953069 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.269610 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.008116
Printed all double excitations greater than 0.199835
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.3294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3832 %
Double Excitation Contribution (+/-): 0.0732 % / 99.5436 %
||T1||/||T2|| : 0.0620
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 | 5 | | -0.038834 |
| 2 3 | 2 1 | 6 | | -0.014092 |
| 3 2 | 1 1 | 3 | | 0.038834 |
| 3 2 | 2 1 | 4 | | 0.014092 |
| 6 7 | 1 1 | 10 | | -0.013920 |
| 7 6 | 1 1 | 8 | | 0.013920 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.264867 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.949893 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.012381
Printed all double excitations greater than 0.199616
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.8252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3479 %
Double Excitation Contribution (+/-): 0.0723 % / 0.5798 %
||T1||/||T2|| : 12.3429
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 | 5 | | -0.532717 |
| 3 2 | 1 1 | 3 | | -0.532717 |
| 6 7 | 1 1 | 10 | | -0.461322 |
| 7 6 | 1 1 | 8 | | -0.461322 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | 0.028120 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | -0.028120 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | 0.023568 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | 0.023568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9979
Printed all single excitations greater than 0.199347
Printed all double excitations greater than 0.016151
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= 1.463550
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.415101 11.295469
2 0.857651 23.337870
3 1.463555 39.825350
Converged root to diff. -0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -197.630527622209030
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2955 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1647 %
Double Excitation Contribution (+/-): 0.0569 % / 99.7783 %
||T1||/||T2|| : 0.0406
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 | 10 | | -0.025184 |
| 6 7 | 2 1 | 11 | | -0.011891 |
| 7 6 | 1 1 | 8 | | 0.025184 |
| 7 6 | 2 1 | 9 | | 0.011891 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.952994 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.269868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.008118
Printed all double excitations greater than 0.199835
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.3379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3837 %
Double Excitation Contribution (+/-): 0.0732 % / 99.5431 %
||T1||/||T2|| : 0.0621
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 | 5 | | -0.038856 |
| 2 3 | 2 1 | 6 | | -0.014092 |
| 3 2 | 1 1 | 3 | | 0.038856 |
| 3 2 | 2 1 | 4 | | 0.014092 |
| 6 7 | 1 1 | 10 | | -0.013937 |
| 7 6 | 1 1 | 8 | | 0.013937 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.265114 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.949809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.012388
Printed all double excitations greater than 0.199616
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.8253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3479 %
Double Excitation Contribution (+/-): 0.0723 % / 0.5798 %
||T1||/||T2|| : 12.3429
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 | 5 | | -0.532717 |
| 3 2 | 1 1 | 3 | | -0.532717 |
| 6 7 | 1 1 | 10 | | -0.461322 |
| 7 6 | 1 1 | 8 | | -0.461322 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | 0.028120 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | -0.028120 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | 0.023568 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | 0.023568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9979
Printed all single excitations greater than 0.199347
Printed all double excitations greater than 0.016151
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.857651
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.434615 11.826485
2 0.890109 24.221106
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.890109
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.433726 11.802285
2 0.888641 24.181154
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.888641
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.433767 11.803387
2 0.888708 24.182968
Converged root to diff. -0.000067 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.205374584452386
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1734 %
Double Excitation Contribution (+/-): 0.0567 % / 99.7700 %
||T1||/||T2|| : 0.0417
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 | 10 | | -0.025928 |
| 6 7 | 2 1 | 11 | | -0.011841 |
| 7 6 | 1 1 | 8 | | 0.025928 |
| 7 6 | 2 1 | 9 | | 0.011841 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.945641 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.293836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.008328
Printed all double excitations greater than 0.199827
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.1830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4621 %
Double Excitation Contribution (+/-): 0.0733 % / 99.4646 %
||T1||/||T2|| : 0.0681
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 | 5 | | -0.042395 |
| 2 3 | 2 1 | 6 | | -0.014216 |
| 3 2 | 1 1 | 3 | | 0.042395 |
| 3 2 | 2 1 | 4 | | 0.014216 |
| 6 7 | 1 1 | 10 | | -0.017105 |
| 7 6 | 1 1 | 8 | | 0.017105 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.287511 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.941289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.013596
Printed all double excitations greater than 0.199537
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.433767
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.445052 12.110471
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.445052
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.444799 12.103599
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.444799
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.444805 12.103753
Converged root to diff. -0.000006 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -198.649277602435944
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.1038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1784 %
Double Excitation Contribution (+/-): 0.0565 % / 99.7651 %
||T1||/||T2|| : 0.0423
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 | 10 | | -0.026350 |
| 6 7 | 2 1 | 11 | | -0.011820 |
| 7 6 | 1 1 | 8 | | 0.026350 |
| 7 6 | 2 1 | 9 | | 0.011820 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.941601 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.306159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.008449
Printed all double excitations greater than 0.199821
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1468
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= 1.099930
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6415861259 17.4584465751
2 0.8698134322 23.6688274935
3 0.9212443623 25.0683342925
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.452496218291486
@@ 5 2 -198.224268912011098
@@ 5 3 -198.172837981919741
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.4584 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8751 %
Double Excitation Contribution : 5.1249 %
||T1||/||T2|| : 4.3026
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.946975 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | 0.049125 |
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.149695 |
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.064976 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.064976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.194808
Printed all double excitations greater than 0.045277
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.6688 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1315 %
Double Excitation Contribution : 99.8685 %
||T1||/||T2|| : 0.0363
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | -0.020559 |
| 3 7 | 1 1 | 24 | | 0.020559 |
| 6 2 | 1 1 | 13 | | -0.013342 |
| 7 3 | 1 1 | 15 | | 0.013342 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | -0.696367 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.696367 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.007254
Printed all double excitations greater than 0.199868
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.0683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.6363 %
Double Excitation Contribution : 95.3637 %
||T1||/||T2|| : 0.2205
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 1 | 1 | | -0.201870 |
| 5 1 | 1 2 | 7 | | -0.057656 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.669033 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.669033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.043064
Printed all double excitations greater than 0.195309
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.921244
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.642640 17.487118
2 0.879827 23.941319
3 0.930027 25.307315
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.930027
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.642592 17.485815
2 0.879360 23.928594
3 0.929617 25.296166
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.929617
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.642594 17.485876
2 0.879382 23.929191
3 0.929636 25.296689
Converged root to diff. -0.000019 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -198.164446100148297
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.4859 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9053 %
Double Excitation Contribution : 5.0947 %
||T1||/||T2|| : 4.3161
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.946926 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | 0.049346 |
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.149667 |
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.063792 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.063792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.194839
Printed all double excitations greater than 0.045143
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.9292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1394 %
Double Excitation Contribution : 99.8606 %
||T1||/||T2|| : 0.0374
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 | 22 | | -0.021294 |
| 3 7 | 1 1 | 24 | | 0.021294 |
| 6 2 | 1 1 | 13 | | -0.013642 |
| 7 3 | 1 1 | 15 | | 0.013642 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | -0.696014 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.696014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.007467
Printed all double excitations greater than 0.199861
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.2967 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.7558 %
Double Excitation Contribution : 95.2442 %
||T1||/||T2|| : 0.2235
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 1 | 1 | | -0.205332 |
| 5 1 | 1 2 | 7 | | -0.054520 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.668297 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.668297 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.043616
Printed all double excitations greater than 0.195186
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.879382
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.642871 17.493415
2 0.882025 24.001129
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.882025
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.642857 17.493033
2 0.881888 23.997384
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.881888
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.642858 17.493053
2 0.881895 23.997579
Converged root to diff. -0.000007 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.212187498037167
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.4931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9126 %
Double Excitation Contribution : 5.0874 %
||T1||/||T2|| : 4.3193
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.946914 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | 0.049399 |
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.149658 |
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.063500 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.063500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.194846
Printed all double excitations greater than 0.045110
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.9976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1414 %
Double Excitation Contribution : 99.8586 %
||T1||/||T2|| : 0.0376
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | -0.021476 |
| 3 7 | 1 1 | 24 | | 0.021476 |
| 6 2 | 1 1 | 13 | | -0.013714 |
| 7 3 | 1 1 | 15 | | 0.013714 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | -0.695920 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.695920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.007520
Printed all double excitations greater than 0.199859
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.642858
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.644080 17.526315
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.644080
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.644073 17.526119
Converged root to diff. 0.000007 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -198.450009290747403
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.5261 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9473 %
Double Excitation Contribution : 5.0527 %
||T1||/||T2|| : 4.3349
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.946858 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | 0.049634 |
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.149585 |
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.062169 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.062169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.194882
Printed all double excitations greater than 0.044956
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2911
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= 1.223060
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3444811274 9.3738083097
2 0.5316755535 14.4676277612
3 1.2189075683 33.1681621563
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.749601216811357
@@ 5 2 -198.562406790675738
@@ 5 3 -197.875174775915212
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4926 %
Double Excitation Contribution (+/-): 0.0990 % / 0.4083 %
||T1||/||T2|| : 14.0033
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.989436 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 1 2 1 | 7 1 | (-) 7 | -0.015797 |
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.015754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.199492
Printed all double excitations greater than 0.014246
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4676 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6093 %
Double Excitation Contribution (+/-): 0.0564 % / 99.3343 %
||T1||/||T2|| : 0.0783
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 | 22 | | 0.024064 |
| 3 7 | 1 1 | 24 | | 0.024064 |
| 5 1 | 1 1 | 1 | | 0.023605 |
| 5 1 | 1 2 | 7 | | 0.058962 |
| 6 2 | 1 1 | 13 | | -0.016397 |
| 7 3 | 1 1 | 15 | | -0.016397 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | 0.699581 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | 0.699581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.015611
Printed all double excitations greater than 0.199390
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.1682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4127 %
Double Excitation Contribution (+/-): 0.1291 % / 2.4583 %
||T1||/||T2|| : 6.1359
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 | 22 | | -0.246107 |
| 3 7 | 1 1 | 24 | | -0.246107 |
| 5 1 | 1 1 | 1 | | -0.896316 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | -0.123912 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.197396
Printed all double excitations greater than 0.032170
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= 1.218908
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.344486 9.373952
2 0.531762 14.469985
3 1.218907 33.168137
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -197.875175718640946
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3740 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4926 %
Double Excitation Contribution (+/-): 0.0990 % / 0.4083 %
||T1||/||T2|| : 14.0036
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.989436 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 1 2 1 | 7 1 | (-) 7 | -0.015797 |
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.015754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.199492
Printed all double excitations greater than 0.014246
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6090 %
Double Excitation Contribution (+/-): 0.0564 % / 99.3346 %
||T1||/||T2|| : 0.0783
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 | 22 | | 0.024067 |
| 3 7 | 1 1 | 24 | | 0.024067 |
| 5 1 | 1 1 | 1 | | 0.023613 |
| 5 1 | 1 2 | 7 | | 0.058936 |
| 6 2 | 1 1 | 13 | | -0.016396 |
| 7 3 | 1 1 | 15 | | -0.016396 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | 0.699582 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | 0.699582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.015608
Printed all double excitations greater than 0.199390
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.1681 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4127 %
Double Excitation Contribution (+/-): 0.1291 % / 2.4583 %
||T1||/||T2|| : 6.1359
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 | 22 | | -0.246107 |
| 3 7 | 1 1 | 24 | | -0.246107 |
| 5 1 | 1 1 | 1 | | -0.896316 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | -0.123912 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.197396
Printed all double excitations greater than 0.032170
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.531762
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.345346 9.397332
2 0.544418 14.814370
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.544418
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.345334 9.397008
2 0.544211 14.808740
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.544211
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.345334 9.397013
2 0.544215 14.808831
Converged root to diff. -0.000003 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.549867790052474
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4980 %
Double Excitation Contribution (+/-): 0.0987 % / 0.4033 %
||T1||/||T2|| : 14.0785
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.989462 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 1 2 1 | 7 1 | (-) 7 | -0.015717 |
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.015570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.199497
Printed all double excitations greater than 0.014170
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8088 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5834 %
Double Excitation Contribution (+/-): 0.0558 % / 99.3607 %
||T1||/||T2|| : 0.0766
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 | 22 | | 0.024818 |
| 3 7 | 1 1 | 24 | | 0.024818 |
| 5 1 | 1 1 | 1 | | 0.024565 |
| 5 1 | 1 2 | 7 | | 0.055564 |
| 6 2 | 1 1 | 13 | | -0.016601 |
| 7 3 | 1 1 | 15 | | -0.016601 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | 0.699702 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | 0.699702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.015277
Printed all double excitations greater than 0.199416
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.345334
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.345542 9.402686
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.345542
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.345542 9.402681
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 -198.748540178500008
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4990 %
Double Excitation Contribution (+/-): 0.0986 % / 0.4024 %
||T1||/||T2|| : 14.0920
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.989466 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 1 2 1 | 7 1 | (-) 7 | -0.015698 |
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.015503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.199498
Printed all double excitations greater than 0.014157
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
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= 1.492075
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3663434820 9.9687132420
2 0.8139061192 22.1475121215
3 1.3774583931 37.4825495681
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.727738862152961
@@ 6 2 -198.280176224929221
@@ 6 3 -197.716623951061763
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.0860 %
Double Excitation Contribution : 16.9140 %
||T1||/||T2|| : 2.2164
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 | 5 | | 0.907089 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.376463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.182303
Printed all double excitations greater than 0.082253
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.1475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.8644 %
Double Excitation Contribution : 87.1356 %
||T1||/||T2|| : 0.3842
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 | 5 | | 0.347225 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.905699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.071734
Printed all double excitations greater than 0.186693
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.4825 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.1692 %
Double Excitation Contribution : 96.8308 %
||T1||/||T2|| : 0.1809
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 | 15 | | -0.151226 |
| 5 2 | 1 1 | 5 | | 0.059613 |
| 5 2 | 2 1 | 6 | | 0.063294 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | 0.633383 |
| 1 1 6 1 | 3 1 1 2 | 16 6 | 586 | -0.722609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.035604
Printed all double excitations greater than 0.196805
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= 1.377458
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.366690 9.978135
2 0.817316 22.240301
3 1.380080 37.553888
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= 1.380080
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.366682 9.977934
2 0.817239 22.238204
3 1.380021 37.552290
Converged root to diff. 0.000059 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -197.714061055315881
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.2970 %
Double Excitation Contribution : 16.7030 %
||T1||/||T2|| : 2.2331
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 | 5 | | 0.908251 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.373738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.182534
Printed all double excitations greater than 0.081739
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.2382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.7991 %
Double Excitation Contribution : 87.2009 %
||T1||/||T2|| : 0.3831
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 | 5 | | 0.346164 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.905798 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.071552
Printed all double excitations greater than 0.186763
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.5523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.2236 %
Double Excitation Contribution : 96.7764 %
||T1||/||T2|| : 0.1825
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 | 15 | | -0.152764 |
| 5 2 | 1 1 | 5 | | 0.059877 |
| 5 2 | 2 1 | 6 | | 0.063610 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | 0.633987 |
| 1 1 6 1 | 3 1 1 2 | 16 6 | 586 | -0.721576 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.035909
Printed all double excitations greater than 0.196750
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.817239
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.368208 10.019440
2 0.831384 22.623097
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.831384
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.368172 10.018457
2 0.831073 22.614645
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.831073
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.368172 10.018476
2 0.831080 22.614835
Converged root to diff. -0.000007 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.263002440101019
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.1312 %
Double Excitation Contribution : 15.8688 %
||T1||/||T2|| : 2.3025
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 | 5 | | 0.912828 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.362773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.183446
Printed all double excitations greater than 0.079671
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.6148 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.5102 %
Double Excitation Contribution : 87.4898 %
||T1||/||T2|| : 0.3781
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 | 5 | | 0.341463 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.906390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.070740
Printed all double excitations greater than 0.187072
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.368172
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.369240 10.047534
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.369240
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.369238 10.047475
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -198.724844434689373
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.6545 %
Double Excitation Contribution : 15.3455 %
||T1||/||T2|| : 2.3487
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 | 5 | | 0.915686 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.355739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.184016
Printed all double excitations greater than 0.078347
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
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= 1.456956
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3418096855 9.3011146798
2 0.7313101812 19.8999623176
3 1.3946230177 37.9496227627
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.752272658636798
@@ 6 2 -198.362772162960397
@@ 6 3 -197.699459326472294
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8454 %
Double Excitation Contribution (+/-): 0.1265 % / 3.0282 %
||T1||/||T2|| : 5.5407
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 | 5 | | 0.978093 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.155928 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.196820
Printed all double excitations greater than 0.035523
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.5483 %
Double Excitation Contribution (+/-): 1.1873 % / 74.2644 %
||T1||/||T2|| : 0.5704
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 | 15 | | -0.131419 |
| 5 2 | 1 1 | 5 | | 0.468734 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | -0.839745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.099093
Printed all double excitations greater than 0.173726
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.9496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.2733 %
Double Excitation Contribution (+/-): 0.7779 % / 84.9487 %
||T1||/||T2|| : 0.4080
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 | 14 | | -0.142420 |
| 1 6 | 2 1 | 15 | | 0.234129 |
| 5 2 | 2 1 | 6 | | -0.237957 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.491981 |
| 1 1 6 1 | 3 1 1 2 | 16 6 | (-) 586 | -0.748311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.075560
Printed all double excitations greater than 0.185177
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= 1.394623
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.341922 9.304162
2 0.733353 19.955553
3 1.396126 37.990510
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= 1.396126
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.341921 9.304140
2 0.733306 19.954266
3 1.396095 37.989672
Converged root to diff. 0.000031 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -197.697987546071033
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8716 %
Double Excitation Contribution (+/-): 0.1265 % / 3.0019 %
||T1||/||T2|| : 5.5647
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 | 5 | | 0.978231 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.155110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.196847
Printed all double excitations greater than 0.035374
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.5080 %
Double Excitation Contribution (+/-): 1.1902 % / 74.3018 %
||T1||/||T2|| : 0.5698
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 | 15 | | -0.131778 |
| 5 2 | 1 1 | 5 | | 0.468113 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | -0.839820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.099011
Printed all double excitations greater than 0.173772
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.9897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.5257 %
Double Excitation Contribution (+/-): 0.7789 % / 84.6954 %
||T1||/||T2|| : 0.4122
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 | 14 | | -0.144650 |
| 1 6 | 2 1 | 15 | | 0.235710 |
| 5 2 | 2 1 | 6 | | -0.240257 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.493149 |
| 1 1 6 1 | 3 1 1 2 | 16 6 | (-) 586 | -0.745666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.076225
Printed all double excitations greater than 0.184905
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.733306
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.343010 9.333774
2 0.751368 20.445768
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.751368
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.342988 9.333184
2 0.750950 20.434395
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.750950
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.342988 9.333191
2 0.750960 20.434654
Converged root to diff. -0.000010 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.343122596920097
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0874 %
Double Excitation Contribution (+/-): 0.1270 % / 2.7857 %
||T1||/||T2|| : 5.7735
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 | 5 | | 0.979363 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.148225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.197066
Printed all double excitations greater than 0.034133
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.4347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.0932 %
Double Excitation Contribution (+/-): 1.2137 % / 74.6931 %
||T1||/||T2|| : 0.5634
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 | 15 | | -0.134962 |
| 5 2 | 1 1 | 5 | | 0.461957 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | -0.840906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.098170
Printed all double excitations greater than 0.174249
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.342988
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.343571 9.349054
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.343571
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.343572 9.349062
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 -198.750510613387263
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1839 %
Double Excitation Contribution (+/-): 0.1273 % / 2.6889 %
||T1||/||T2|| : 5.8745
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 | 5 | | 0.979871 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.145040 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.197164
Printed all double excitations greater than 0.033563
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
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= 1.492075
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3663434820 9.9687132420
2 0.8139061192 22.1475121215
3 1.3774583931 37.4825495681
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.727738862152961
@@ 7 2 -198.280176224929221
@@ 7 3 -197.716623951061763
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.0860 %
Double Excitation Contribution : 16.9140 %
||T1||/||T2|| : 2.2164
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 | 6 | | 0.907089 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.376463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.182303
Printed all double excitations greater than 0.082253
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.1475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.8644 %
Double Excitation Contribution : 87.1356 %
||T1||/||T2|| : 0.3842
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 | 6 | | 0.347225 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.905699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.071734
Printed all double excitations greater than 0.186693
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.4825 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.1692 %
Double Excitation Contribution : 96.8308 %
||T1||/||T2|| : 0.1809
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 | 16 | | -0.151226 |
| 5 3 | 1 1 | 6 | | 0.059613 |
| 5 3 | 2 1 | 7 | | 0.063294 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | 0.633383 |
| 7 1 1 1 | 2 3 1 2 | 2 8 | 819 | -0.722609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.035604
Printed all double excitations greater than 0.196805
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= 1.377458
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.366690 9.978135
2 0.817316 22.240301
3 1.380080 37.553888
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= 1.380080
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.366682 9.977934
2 0.817239 22.238204
3 1.380021 37.552290
Converged root to diff. 0.000059 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -197.714061055315881
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.2970 %
Double Excitation Contribution : 16.7030 %
||T1||/||T2|| : 2.2331
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 | 6 | | 0.908251 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.373738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.182534
Printed all double excitations greater than 0.081739
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.2382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.7991 %
Double Excitation Contribution : 87.2009 %
||T1||/||T2|| : 0.3831
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 | 6 | | 0.346164 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.905798 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.071552
Printed all double excitations greater than 0.186763
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.5523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.2236 %
Double Excitation Contribution : 96.7764 %
||T1||/||T2|| : 0.1825
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 | 16 | | -0.152764 |
| 5 3 | 1 1 | 6 | | 0.059877 |
| 5 3 | 2 1 | 7 | | 0.063610 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | 0.633987 |
| 7 1 1 1 | 2 3 1 2 | 2 8 | 819 | -0.721576 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.035909
Printed all double excitations greater than 0.196750
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.817239
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.368208 10.019440
2 0.831384 22.623097
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.831384
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.368172 10.018457
2 0.831073 22.614645
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.831073
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.368172 10.018476
2 0.831080 22.614835
Converged root to diff. -0.000007 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.263002440101019
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.1312 %
Double Excitation Contribution : 15.8688 %
||T1||/||T2|| : 2.3025
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 | 6 | | 0.912828 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.362773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.183446
Printed all double excitations greater than 0.079671
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.6148 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.5102 %
Double Excitation Contribution : 87.4898 %
||T1||/||T2|| : 0.3781
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 | 6 | | 0.341463 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.906390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.070740
Printed all double excitations greater than 0.187072
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.368172
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.369240 10.047534
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.369240
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.369238 10.047475
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -198.724844434689373
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.6545 %
Double Excitation Contribution : 15.3455 %
||T1||/||T2|| : 2.3487
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 | 6 | | 0.915686 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.355739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.184016
Printed all double excitations greater than 0.078347
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
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= 1.456956
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3418096855 9.3011146798
2 0.7313101812 19.8999623176
3 1.3946230177 37.9496227627
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.752272658636798
@@ 7 2 -198.362772162960397
@@ 7 3 -197.699459326472322
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8454 %
Double Excitation Contribution (+/-): 0.1265 % / 3.0282 %
||T1||/||T2|| : 5.5407
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 | 6 | | 0.978093 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.155928 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.196820
Printed all double excitations greater than 0.035523
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.5483 %
Double Excitation Contribution (+/-): 1.1873 % / 74.2644 %
||T1||/||T2|| : 0.5704
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 | 16 | | -0.131419 |
| 5 3 | 1 1 | 6 | | 0.468734 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | -0.839745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.099093
Printed all double excitations greater than 0.173726
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.9496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.2733 %
Double Excitation Contribution (+/-): 0.7779 % / 84.9487 %
||T1||/||T2|| : 0.4080
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 | 15 | | -0.142420 |
| 1 7 | 2 1 | 16 | | 0.234129 |
| 5 3 | 2 1 | 7 | | -0.237957 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.491981 |
| 7 1 1 1 | 2 3 1 2 | 2 8 | (-) 819 | -0.748311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.075560
Printed all double excitations greater than 0.185177
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= 1.394623
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.341922 9.304162
2 0.733353 19.955553
3 1.396126 37.990510
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= 1.396126
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.341921 9.304140
2 0.733306 19.954266
3 1.396095 37.989672
Converged root to diff. 0.000031 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -197.697987546071033
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8716 %
Double Excitation Contribution (+/-): 0.1265 % / 3.0019 %
||T1||/||T2|| : 5.5647
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 | 6 | | 0.978231 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.155110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.196847
Printed all double excitations greater than 0.035374
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.5080 %
Double Excitation Contribution (+/-): 1.1902 % / 74.3018 %
||T1||/||T2|| : 0.5698
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 | 16 | | -0.131778 |
| 5 3 | 1 1 | 6 | | 0.468113 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | -0.839820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.099011
Printed all double excitations greater than 0.173772
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.9897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.5257 %
Double Excitation Contribution (+/-): 0.7789 % / 84.6954 %
||T1||/||T2|| : 0.4122
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 | 15 | | -0.144650 |
| 1 7 | 2 1 | 16 | | 0.235710 |
| 5 3 | 2 1 | 7 | | -0.240257 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.493149 |
| 7 1 1 1 | 2 3 1 2 | 2 8 | (-) 819 | -0.745666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.076225
Printed all double excitations greater than 0.184905
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.733306
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.343010 9.333774
2 0.751368 20.445768
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.751368
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.342988 9.333184
2 0.750950 20.434395
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.750950
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.342988 9.333191
2 0.750960 20.434654
Converged root to diff. -0.000010 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.343122596920125
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0874 %
Double Excitation Contribution (+/-): 0.1270 % / 2.7857 %
||T1||/||T2|| : 5.7735
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 | 6 | | 0.979363 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.148225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.197066
Printed all double excitations greater than 0.034133
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.4347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.0932 %
Double Excitation Contribution (+/-): 1.2137 % / 74.6931 %
||T1||/||T2|| : 0.5634
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 | 16 | | -0.134962 |
| 5 3 | 1 1 | 6 | | 0.461957 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | -0.840906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.098170
Printed all double excitations greater than 0.174249
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.342988
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.343571 9.349054
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.343571
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.343572 9.349062
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 -198.750510613387263
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1839 %
Double Excitation Contribution (+/-): 0.1273 % / 2.6889 %
||T1||/||T2|| : 5.8745
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 | 6 | | 0.979871 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.145040 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.197164
Printed all double excitations greater than 0.033563
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1272
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= 1.391819
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5207005199 14.1689819054
2 0.8508342121 23.1523766441
3 1.3898418903 37.8195216692
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.573381824268466
@@ 8 2 -198.243248132085199
@@ 8 3 -197.704240453831176
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0485 %
Double Excitation Contribution : 99.9515 %
||T1||/||T2|| : 0.0220
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 | 10 | | 0.011597 |
| 2 7 | 2 1 | 11 | | 0.004482 |
| 3 6 | 1 1 | 8 | | -0.011597 |
| 3 6 | 2 1 | 9 | | -0.004482 |
| 6 3 | 1 1 | 5 | | -0.008386 |
| 7 2 | 1 1 | 3 | | 0.008386 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.701832 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.701832 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.004405
Printed all double excitations greater than 0.199951
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1172 %
Double Excitation Contribution : 99.8828 %
||T1||/||T2|| : 0.0343
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 | 10 | | -0.019140 |
| 3 6 | 1 1 | 8 | | -0.019140 |
| 6 3 | 1 1 | 5 | | -0.012780 |
| 7 2 | 1 1 | 3 | | -0.012780 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.697045 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.697045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.006847
Printed all double excitations greater than 0.199883
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.8195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1416 %
Double Excitation Contribution : 3.8584 %
||T1||/||T2|| : 4.9918
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 | 10 | | 0.685217 |
| 3 6 | 1 1 | 8 | | -0.685217 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | -0.051694 |
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | -0.087279 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | 0.087279 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | 0.051694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.196104
Printed all double excitations greater than 0.039286
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= 1.389842
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.520746 14.170211
2 0.850976 23.156234
3 1.389840 37.819468
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 -197.704242436813132
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0485 %
Double Excitation Contribution : 99.9515 %
||T1||/||T2|| : 0.0220
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 | 10 | | 0.011598 |
| 2 7 | 2 1 | 11 | | 0.004482 |
| 3 6 | 1 1 | 8 | | -0.011598 |
| 3 6 | 2 1 | 9 | | -0.004482 |
| 6 3 | 1 1 | 5 | | -0.008386 |
| 7 2 | 1 1 | 3 | | 0.008386 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.701832 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.701832 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.004406
Printed all double excitations greater than 0.199951
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1172 %
Double Excitation Contribution : 99.8828 %
||T1||/||T2|| : 0.0343
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 | 10 | | -0.019140 |
| 3 6 | 1 1 | 8 | | -0.019140 |
| 6 3 | 1 1 | 5 | | -0.012780 |
| 7 2 | 1 1 | 3 | | -0.012780 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.697045 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.697045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.006847
Printed all double excitations greater than 0.199883
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.8195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1416 %
Double Excitation Contribution : 3.8584 %
||T1||/||T2|| : 4.9917
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 | 10 | | 0.685217 |
| 3 6 | 1 1 | 8 | | -0.685217 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | -0.051694 |
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | -0.087279 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | 0.087279 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | 0.051694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.196104
Printed all double excitations greater than 0.039286
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.850976
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.531806 14.471164
2 0.883487 24.040910
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.883487
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.531201 14.454713
2 0.881812 23.995333
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.881812
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.531232 14.455566
2 0.881900 23.997708
Converged root to diff. -0.000087 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.212182764654813
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0503 %
Double Excitation Contribution : 99.9497 %
||T1||/||T2|| : 0.0224
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 | 10 | | 0.011909 |
| 2 7 | 2 1 | 11 | | 0.004490 |
| 3 6 | 1 1 | 8 | | -0.011909 |
| 3 6 | 2 1 | 9 | | -0.004490 |
| 6 3 | 1 1 | 5 | | -0.008485 |
| 7 2 | 1 1 | 3 | | 0.008485 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.701851 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.701851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.004488
Printed all double excitations greater than 0.199950
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.9977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1416 %
Double Excitation Contribution : 99.8584 %
||T1||/||T2|| : 0.0376
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | -0.021499 |
| 3 6 | 1 1 | 8 | | -0.021499 |
| 6 3 | 1 1 | 5 | | -0.013712 |
| 7 2 | 1 1 | 3 | | -0.013712 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.695927 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.695927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.007525
Printed all double excitations greater than 0.199858
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.531232
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.537388 14.623077
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.537388
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.537287 14.620318
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.537287
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.537289 14.620364
Converged root to diff. -0.000002 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -198.556793842842126
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0514 %
Double Excitation Contribution : 99.9486 %
||T1||/||T2|| : 0.0227
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.012070 |
| 3 6 | 1 1 | 8 | | -0.012070 |
| 6 3 | 1 1 | 5 | | -0.008549 |
| 7 2 | 1 1 | 3 | | 0.008549 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.701860 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.701860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.004533
Printed all double excitations greater than 0.199949
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2533
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= 1.348956
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5257637501 14.3067594082
2 0.7586789050 20.6447031755
3 1.3466391460 36.6439151950
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.568318594050680
@@ 8 2 -198.335403439186820
@@ 8 3 -197.747443198135556
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1962 %
Double Excitation Contribution (+/-): 0.0569 % / 99.7469 %
||T1||/||T2|| : 0.0443
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 | 10 | | 0.023390 |
| 2 7 | 2 1 | 11 | | 0.009171 |
| 3 6 | 1 1 | 8 | | 0.023390 |
| 3 6 | 2 1 | 9 | | 0.009171 |
| 6 3 | 1 1 | 5 | | -0.016684 |
| 7 2 | 1 1 | 3 | | -0.016684 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.701119 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.701119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.008860
Printed all double excitations greater than 0.199804
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.6447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3671 %
Double Excitation Contribution (+/-): 0.0749 % / 99.5580 %
||T1||/||T2|| : 0.0607
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | -0.032951 |
| 3 6 | 1 1 | 8 | | 0.032951 |
| 6 3 | 1 1 | 5 | | -0.023228 |
| 7 2 | 1 1 | 3 | | 0.023228 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.696197 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.696197 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.012117
Printed all double excitations greater than 0.199633
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.6439 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7885 %
Double Excitation Contribution (+/-): 0.3571 % / 0.8544 %
||T1||/||T2|| : 9.0299
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 | 10 | | 0.685491 |
| 3 6 | 1 1 | 8 | | 0.685491 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.040834 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.040834 |
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.031491 |
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.031491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.198785
Printed all double excitations greater than 0.022014
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= 1.346639
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.525815 14.308155
2 0.758847 20.649276
3 1.346636 36.643828
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -197.747446420203232
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1963 %
Double Excitation Contribution (+/-): 0.0569 % / 99.7468 %
||T1||/||T2|| : 0.0443
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 | 10 | | 0.023393 |
| 2 7 | 2 1 | 11 | | 0.009171 |
| 3 6 | 1 1 | 8 | | 0.023393 |
| 3 6 | 2 1 | 9 | | 0.009171 |
| 6 3 | 1 1 | 5 | | -0.016683 |
| 7 2 | 1 1 | 3 | | -0.016683 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.701119 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.701119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.008860
Printed all double excitations greater than 0.199804
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.6493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3672 %
Double Excitation Contribution (+/-): 0.0749 % / 99.5578 %
||T1||/||T2|| : 0.0607
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | -0.032960 |
| 3 6 | 1 1 | 8 | | 0.032960 |
| 6 3 | 1 1 | 5 | | -0.023233 |
| 7 2 | 1 1 | 3 | | 0.023233 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.696192 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.696192 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.012120
Printed all double excitations greater than 0.199632
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.6438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7885 %
Double Excitation Contribution (+/-): 0.3571 % / 0.8544 %
||T1||/||T2|| : 9.0299
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 | 10 | | 0.685491 |
| 3 6 | 1 1 | 8 | | 0.685491 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.040834 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.040834 |
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.031491 |
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.031491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.198785
Printed all double excitations greater than 0.022014
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.758847
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.537451 14.624789
2 0.794441 21.617844
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.794441
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.536816 14.607511
2 0.792624 21.568404
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.792624
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.536849 14.608395
2 0.792718 21.570943
Converged root to diff. -0.000093 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.301364756647644
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2038 %
Double Excitation Contribution (+/-): 0.0564 % / 99.7397 %
||T1||/||T2|| : 0.0452
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 | 10 | | 0.024027 |
| 2 7 | 2 1 | 11 | | 0.009194 |
| 3 6 | 1 1 | 8 | | 0.024027 |
| 3 6 | 2 1 | 9 | | 0.009194 |
| 6 3 | 1 1 | 5 | | -0.016895 |
| 7 2 | 1 1 | 3 | | -0.016895 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.701121 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.701121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.009030
Printed all double excitations greater than 0.199796
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.5709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4469 %
Double Excitation Contribution (+/-): 0.0750 % / 99.4781 %
||T1||/||T2|| : 0.0670
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 | 10 | | -0.037290 |
| 3 6 | 1 1 | 8 | | 0.037290 |
| 6 3 | 1 1 | 5 | | -0.025068 |
| 7 2 | 1 1 | 3 | | 0.025068 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.694792 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.694792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.013370
Printed all double excitations greater than 0.199553
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.536849
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.541231 14.727650
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.541231
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.541159 14.725699
Converged root to diff. 0.000072 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -198.552922864460697
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2065 %
Double Excitation Contribution (+/-): 0.0563 % / 99.7373 %
||T1||/||T2|| : 0.0455
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 | 10 | | 0.024229 |
| 2 7 | 2 1 | 11 | | 0.009205 |
| 3 6 | 1 1 | 8 | | 0.024229 |
| 3 6 | 2 1 | 9 | | 0.009205 |
| 6 3 | 1 1 | 5 | | -0.016983 |
| 7 2 | 1 1 | 3 | | -0.016983 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.701121 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.701121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.009088
Printed all double excitations greater than 0.199793
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -198.6897593141
Total MP2 energy: -199.0787154253
Total CC2 energy: -199.0827985838
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 1.0584236 | 28.80117 | 232297.130 | 93.26 |
| ^1Ag | 2 | 1.5543979 | 42.29732 | 341150.894 | 98.02 |
| ^1Ag | 3 | 1.5734808 | 42.81659 | 345339.115 | 90.19 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.9576666 | 26.05943 | 210183.516 | 99.00 |
| ^3Ag | 2 | 1.3937260 | 37.92521 | 305887.494 | 99.80 |
| ^3Ag | 3 | 1.4777260 | 40.21097 | 324323.359 | 99.74 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.2301986 | 6.26402 | 50522.753 | 96.59 |
| ^1B3u | 2 | 1.3763836 | 37.45330 | 302081.284 | 94.90 |
| ^1B3u | 3 | 1.6438425 | 44.73123 | 360781.716 | 97.34 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.1757433 | 4.78222 | 38571.192 | 99.05 |
| ^3B3u | 2 | 1.3470075 | 36.65394 | 295633.976 | 98.38 |
| ^3B3u | 3 | 1.6200392 | 44.08351 | 355557.502 | 99.10 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.2301986 | 6.26402 | 50522.753 | 96.59 |
| ^1B2u | 2 | 1.3763836 | 37.45330 | 302081.284 | 94.90 |
| ^1B2u | 3 | 1.6438425 | 44.73123 | 360781.716 | 97.34 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.1757433 | 4.78222 | 38571.192 | 99.05 |
| ^3B2u | 2 | 1.3470075 | 36.65394 | 295633.976 | 98.38 |
| ^3B2u | 3 | 1.6200392 | 44.08351 | 355557.502 | 99.10 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.5389417 | 41.87673 | 337758.666 | 98.99 |
| ^1B1g | 2 | 1.5543980 | 42.29732 | 341150.935 | 97.03 |
| ^1B1g | 3 | 1.5767188 | 42.90470 | 346049.781 | 86.26 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.4777260 | 40.21097 | 324323.365 | 99.74 |
| ^3B1g | 2 | 1.5381488 | 41.85516 | 337584.639 | 99.28 |
| ^3B1g | 3 | 1.5787439 | 42.95981 | 346494.225 | 96.23 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.6591687 | 17.93689 | 144670.809 | 97.21 |
| ^1B1u | 2 | 1.3446463 | 36.58969 | 295115.750 | 90.47 |
| ^1B1u | 3 | 1.3919693 | 37.87741 | 305501.947 | 96.37 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.3533107 | 9.61407 | 77542.733 | 99.60 |
| ^3B1u | 2 | 1.2358530 | 33.62927 | 271238.370 | 99.08 |
| ^3B1u | 3 | 1.2998939 | 35.37191 | 285293.729 | 99.05 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.3972830 | 10.81062 | 87193.538 | 95.26 |
| ^1B2g | 2 | 1.5246478 | 41.48778 | 334621.522 | 96.34 |
| ^1B2g | 3 | 1.5710726 | 42.75106 | 344810.574 | 90.07 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.3558772 | 9.68391 | 78106.010 | 98.86 |
| ^3B2g | 2 | 1.4697547 | 39.99406 | 322573.863 | 99.25 |
| ^3B2g | 3 | 1.5672771 | 42.64778 | 343977.557 | 95.96 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.3972830 | 10.81062 | 87193.538 | 95.26 |
| ^1B3g | 2 | 1.5246478 | 41.48778 | 334621.522 | 96.34 |
| ^1B3g | 3 | 1.5710726 | 42.75106 | 344810.574 | 90.07 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.3558772 | 9.68391 | 78106.010 | 98.86 |
| ^3B3g | 2 | 1.4697547 | 39.99406 | 322573.863 | 99.25 |
| ^3B3g | 3 | 1.5672771 | 42.64778 | 343977.557 | 95.96 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 1.3845056 | 37.67431 | 303863.843 | 96.60 |
| ^1Au | 2 | 1.3919708 | 37.87745 | 305502.270 | 96.37 |
| ^1Au | 3 | 1.7350005 | 47.21176 | 380788.587 | 92.03 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 1.3450485 | 36.60063 | 295204.029 | 98.84 |
| ^3Au | 2 | 1.3849161 | 37.68548 | 303953.954 | 98.55 |
| ^3Au | 3 | 1.7115381 | 46.57332 | 375639.194 | 96.83 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.0243749694
2 ^1Ag -197.5284007243
3 ^1Ag -197.5093177874
1 ^3Ag -198.1251320108
2 ^3Ag -197.6890725997
3 ^3Ag -197.6050726142
1 ^1B3u -198.8525999800
2 ^1B3u -197.7064149664
3 ^1B3u -197.4389561183
1 ^3B3u -198.9070552997
2 ^3B3u -197.7357910631
3 ^3B3u -197.4627593889
1 ^1B2u -198.8525999800
2 ^1B2u -197.7064149664
3 ^1B2u -197.4389561183
1 ^3B2u -198.9070552997
2 ^3B2u -197.7357910631
3 ^3B2u -197.4627593889
1 ^1B1g -197.5438568525
2 ^1B1g -197.5284005394
3 ^1B1g -197.5060797513
1 ^3B1g -197.6050725905
2 ^3B1g -197.5446497776
3 ^3B1g -197.5040547166
1 ^1B1u -198.4236298708
2 ^1B1u -197.7381522765
3 ^1B1u -197.6908292815
1 ^3B1u -198.7294878917
2 ^3B1u -197.8469456238
3 ^3B1u -197.7829046959
1 ^1B2g -198.6855155900
2 ^1B2g -197.5581507346
3 ^1B2g -197.5117259939
1 ^3B2g -198.7269214151
2 ^3B2g -197.6130439088
3 ^3B2g -197.5155214991
1 ^1B3g -198.6855155900
2 ^1B3g -197.5581507346
3 ^1B3g -197.5117259939
1 ^3B3g -198.7269214151
2 ^3B3g -197.6130439088
3 ^3B3g -197.5155214991
1 ^1Au -197.6982930314
2 ^1Au -197.6908278096
3 ^1Au -197.3477981062
1 ^3Au -197.7377500459
2 ^3Au -197.6978824536
3 ^3Au -197.3712604679
Total SCF energy: -198.6897593141
Total RSTAR energy: -199.0827985838
Total CCSD energy: -199.0864837696
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.5770962 | 15.70359 | 126657.970 | 0.12 |
| ^1Ag | 2 | 0.5858209 | 15.94100 | 128572.825 | 0.77 |
| ^1Ag | 3 | 0.9766590 | 26.57624 | 214351.864 | 72.58 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.9481078 | 25.79933 | 208085.608 | 98.65 |
| ^3Ag | 2 | 1.3840713 | 37.66249 | 303768.526 | 99.57 |
| ^3Ag | 3 | 1.4683809 | 39.95668 | 322272.351 | 99.50 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.2262834 | 6.15748 | 49663.465 | 94.71 |
| ^1B3u | 2 | 1.0751982 | 29.25763 | 235978.731 | 4.09 |
| ^1B3u | 3 | 1.3739736 | 37.38772 | 301552.337 | 91.08 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.1728911 | 4.70461 | 37945.207 | 98.80 |
| ^3B3u | 2 | 1.0261073 | 27.92180 | 225204.510 | 9.55 |
| ^3B3u | 3 | 1.3408184 | 36.48552 | 294275.618 | 96.62 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.2262834 | 6.15748 | 49663.465 | 94.71 |
| ^1B2u | 2 | 1.0751982 | 29.25763 | 235978.731 | 4.09 |
| ^1B2u | 3 | 1.3739736 | 37.38772 | 301552.337 | 91.08 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.1728911 | 4.70461 | 37945.207 | 98.80 |
| ^3B2u | 2 | 1.0261073 | 27.92180 | 225204.510 | 9.55 |
| ^3B2u | 3 | 1.3408184 | 36.48552 | 294275.618 | 96.62 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.5770956 | 15.70357 | 126657.853 | 0.06 |
| ^1B1g | 2 | 1.1504465 | 31.30524 | 252493.824 | 0.41 |
| ^1B1g | 3 | 1.5308173 | 41.65566 | 335975.552 | 98.44 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.5605177 | 15.25246 | 123019.416 | 0.23 |
| ^3B1g | 2 | 1.0734997 | 29.21141 | 235605.952 | 1.27 |
| ^3B1g | 3 | 1.4683831 | 39.95674 | 322272.846 | 99.50 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.6562888 | 17.85853 | 144038.745 | 95.51 |
| ^1B1u | 2 | 1.0828525 | 29.46592 | 237658.656 | 0.48 |
| ^1B1u | 3 | 1.0999302 | 29.93062 | 241406.784 | 11.84 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.3450545 | 9.38941 | 75730.707 | 99.53 |
| ^3B1u | 2 | 0.6422946 | 17.47773 | 140967.376 | 0.53 |
| ^3B1u | 3 | 1.2230600 | 33.28116 | 268430.646 | 98.32 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.3774469 | 10.27085 | 82840.024 | 89.06 |
| ^1B2g | 2 | 0.9387958 | 25.54593 | 206041.855 | 9.83 |
| ^1B2g | 3 | 1.4920752 | 40.60143 | 327472.651 | 9.13 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.3473889 | 9.45293 | 76243.043 | 98.02 |
| ^3B2g | 2 | 0.8643375 | 23.51982 | 189700.163 | 19.90 |
| ^3B2g | 3 | 1.4569564 | 39.64580 | 319764.966 | 98.44 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.3774469 | 10.27085 | 82840.024 | 89.06 |
| ^1B3g | 2 | 0.9387958 | 25.54593 | 206041.855 | 9.83 |
| ^1B3g | 3 | 1.4920752 | 40.60143 | 327472.651 | 9.13 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.3473889 | 9.45293 | 76243.043 | 98.02 |
| ^3B3g | 2 | 0.8643375 | 23.51982 | 189700.163 | 19.90 |
| ^3B3g | 3 | 1.4569564 | 39.64580 | 319764.966 | 98.44 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.6361853 | 17.31148 | 139626.529 | 0.07 |
| ^1Au | 2 | 1.0828525 | 29.46592 | 237658.656 | 0.48 |
| ^1Au | 3 | 1.3918191 | 37.87333 | 305468.991 | 96.88 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.6396835 | 17.40667 | 140394.294 | 0.27 |
| ^3Au | 2 | 0.9939177 | 27.04588 | 218139.724 | 1.36 |
| ^3Au | 3 | 1.3489564 | 36.70697 | 296061.709 | 99.03 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.5093875917
2 ^1Ag -198.5006628711
3 ^1Ag -198.1098248047
1 ^3Ag -198.1383759693
2 ^3Ag -197.7024125130
3 ^3Ag -197.6181028818
1 ^1B3u -198.8602003705
2 ^1B3u -198.0112855483
3 ^1B3u -197.7125102141
1 ^3B3u -198.9135926851
2 ^3B3u -198.0603765123
3 ^3B3u -197.7456653849
1 ^1B2u -198.8602003705
2 ^1B2u -198.0112855483
3 ^1B2u -197.7125102141
1 ^3B2u -198.9135926851
2 ^3B2u -198.0603765123
3 ^3B2u -197.7456653849
1 ^1B1g -198.5093881240
2 ^1B1g -197.9360372478
3 ^1B1g -197.5556665020
1 ^3B1g -198.5259660625
2 ^3B1g -198.0129840551
3 ^3B1g -197.6181006289
1 ^1B1u -198.4301949519
2 ^1B1u -198.0036312463
3 ^1B1u -197.9865535209
1 ^3B1u -198.7414292770
2 ^3B1u -198.4441891391
3 ^3B1u -197.8634237437
1 ^1B2g -198.7090368436
2 ^1B2g -198.1476879934
3 ^1B2g -197.5944085716
1 ^3B2g -198.7390949002
2 ^3B2g -198.2221462207
3 ^3B2g -197.6295273671
1 ^1B3g -198.7090368436
2 ^1B3g -198.1476879934
3 ^1B3g -197.5944085716
1 ^3B3g -198.7390949002
2 ^3B3g -198.2221462207
3 ^3B3g -197.6295273671
1 ^1Au -198.4502984890
2 ^1Au -198.0036312464
3 ^1Au -197.6946646254
1 ^3Au -198.4468002921
2 ^3Au -198.0925660460
3 ^3Au -197.7375273571
Total SCF energy: -198.6897593141
Total RSTAR energy: -199.0864837696
Total CC3 energy: -199.0940823442
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.4672772 | 12.71526 | 102555.486 | 0.09 |
| ^1Ag | 2 | 0.4812181 | 13.09461 | 105615.167 | 0.56 |
| ^1Ag | 3 | 0.9118229 | 24.81196 | 200121.999 | 49.29 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.9474767 | 25.78215 | 207947.102 | 98.47 |
| ^3Ag | 2 | 1.3803989 | 37.56257 | 302962.547 | 99.45 |
| ^3Ag | 3 | 1.4635547 | 39.82535 | 321213.121 | 99.35 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.2247397 | 6.11548 | 49324.671 | 93.62 |
| ^1B3u | 2 | 0.9611020 | 26.15292 | 210937.514 | 4.06 |
| ^1B3u | 3 | 1.3498888 | 36.73234 | 296266.348 | 30.21 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.1728580 | 4.70371 | 37937.949 | 98.60 |
| ^3B3u | 2 | 0.9114790 | 24.80260 | 200046.512 | 8.71 |
| ^3B3u | 3 | 1.2467224 | 33.92504 | 273623.927 | 9.57 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.2247397 | 6.11548 | 49324.671 | 93.62 |
| ^1B2u | 2 | 0.9611020 | 26.15292 | 210937.514 | 4.06 |
| ^1B2u | 3 | 1.3498888 | 36.73234 | 296266.348 | 30.21 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.1728580 | 4.70371 | 37937.949 | 98.60 |
| ^3B2u | 2 | 0.9114790 | 24.80260 | 200046.512 | 8.71 |
| ^3B2u | 3 | 1.2467224 | 33.92504 | 273623.927 | 9.57 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.4672762 | 12.71523 | 102555.276 | 0.05 |
| ^1B1g | 2 | 0.9604241 | 26.13447 | 210788.725 | 0.14 |
| ^1B1g | 3 | 1.5263645 | 41.53449 | 334998.284 | 98.11 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.4448047 | 12.10375 | 97623.356 | 0.18 |
| ^3B1g | 2 | 0.8887078 | 24.18297 | 195048.806 | 0.46 |
| ^3B1g | 3 | 1.4635547 | 39.82535 | 321213.130 | 99.35 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.6440731 | 17.52612 | 141357.695 | 94.95 |
| ^1B1u | 2 | 0.8818948 | 23.99758 | 193553.544 | 0.14 |
| ^1B1u | 3 | 0.9296362 | 25.29669 | 204031.570 | 4.76 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.3455422 | 9.40268 | 75837.739 | 99.50 |
| ^3B1u | 2 | 0.5442146 | 14.80883 | 119441.288 | 0.58 |
| ^3B1u | 3 | 1.2189066 | 33.16814 | 267519.080 | 97.41 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.3692379 | 10.04747 | 81038.353 | 84.65 |
| ^1B2g | 2 | 0.8310799 | 22.61483 | 182400.954 | 12.51 |
| ^1B2g | 3 | 1.3800213 | 37.55229 | 302879.661 | 3.22 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.3435717 | 9.34906 | 75405.278 | 97.18 |
| ^3B2g | 2 | 0.7509597 | 20.43465 | 164816.612 | 24.09 |
| ^3B2g | 3 | 1.3960948 | 37.98967 | 306407.388 | 14.53 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.3692379 | 10.04747 | 81038.353 | 84.65 |
| ^1B3g | 2 | 0.8310799 | 22.61483 | 182400.954 | 12.51 |
| ^1B3g | 3 | 1.3800213 | 37.55229 | 302879.661 | 3.22 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.3435717 | 9.34906 | 75405.278 | 97.18 |
| ^3B3g | 2 | 0.7509597 | 20.43465 | 164816.612 | 24.09 |
| ^3B3g | 3 | 1.3960948 | 37.98967 | 306407.388 | 14.53 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.5372885 | 14.62036 | 117921.195 | 0.05 |
| ^1Au | 2 | 0.8818996 | 23.99771 | 193554.583 | 0.14 |
| ^1Au | 3 | 1.3898399 | 37.81947 | 305034.599 | 96.14 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.5411595 | 14.72570 | 118770.776 | 0.21 |
| ^3Au | 2 | 0.7927176 | 21.57094 | 173981.399 | 0.45 |
| ^3Au | 3 | 1.3466359 | 36.64383 | 295552.420 | 98.79 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.6268051623
2 ^1Ag -198.6128642299
3 ^1Ag -198.1822594151
1 ^3Ag -198.1466056243
2 ^3Ag -197.7136833981
3 ^3Ag -197.6305276626
1 ^1B3u -198.8693426056
2 ^1B3u -198.1329803062
3 ^1B3u -197.7441935243
1 ^3B3u -198.9212243262
2 ^3B3u -198.1826033598
3 ^3B3u -197.8473599861
1 ^1B2u -198.8693426056
2 ^1B2u -198.1329803062
3 ^1B2u -197.7441935243
1 ^3B2u -198.9212243262
2 ^3B2u -198.1826033598
3 ^3B2u -197.8473599861
1 ^1B1g -198.6268061192
2 ^1B1g -198.1336582355
3 ^1B1g -197.5677178368
1 ^3B1g -198.6492776024
2 ^3B1g -198.2053745845
3 ^3B1g -197.6305276222
1 ^1B1u -198.4500092907
2 ^1B1u -198.2121874980
3 ^1B1u -198.1644461001
1 ^3B1u -198.7485401785
2 ^3B1u -198.5498677901
3 ^3B1u -197.8751757186
1 ^1B2g -198.7248444347
2 ^1B2g -198.2630024401
3 ^1B2g -197.7140610553
1 ^3B2g -198.7505106134
2 ^3B2g -198.3431225969
3 ^3B2g -197.6979875461
1 ^1B3g -198.7248444347
2 ^1B3g -198.2630024401
3 ^1B3g -197.7140610553
1 ^3B3g -198.7505106134
2 ^3B3g -198.3431225969
3 ^3B3g -197.6979875461
1 ^1Au -198.5567938428
2 ^1Au -198.2121827647
3 ^1Au -197.7042424368
1 ^3Au -198.5529228645
2 ^3Au -198.3013647566
3 ^3Au -197.7474464202
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1609.238 294.624
Date and time (Linux) : Wed Oct 9 10:06:51 2019
Host name : nazare024.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 26 minutes 49 seconds
Total wall time used in DALTON: 4 minutes 55 seconds
Date and time (Linux) : Wed Oct 9 10:06:51 2019
Host name : nazare024.cluster