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BSE-PES/Data/diatomics/F2/DZ/f2_f2-27.out
Pierre-Francois Loos 6ff9ad3d11 revision
2020-03-20 00:05:50 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 09:50:24 2019
Host name : nazare089.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/F2/DZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=9.0 Atoms=2
F 0.0000000 0.0000000000 0.000
F 0.00000000 0.0000000000 2.700
*******************************************************************
*********** 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 1.35000000 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 1.3500000000
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.3500000000
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: 1.428778 0.000000
Max interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr)
between atoms 2 and 1, "F _2" and "F _1".
Min YX interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F _2 F _1 1.428778
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 19.391745 0.000000 1.000000 0.000000
IC 19.391745 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 26061.55 MHz ( 0.869320 cm-1)
@ Nuclear repulsion energy : 30.000000000000 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: 0.06 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
-26.385499 -1.779386 -0.793208
Huckel EHT eigenvalues for symmetry : 2
-0.798092
Huckel EHT eigenvalues for symmetry : 3
-0.798092
Huckel EHT eigenvalues for symmetry : 5
-26.385199 -1.458405 -0.568703
Huckel EHT eigenvalues for symmetry : 6
-0.661908
Huckel EHT eigenvalues for symmetry : 7
-0.661908
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 09:50:24 2019
Host name : nazare089.cluster
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 18
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 30 | 8 3 3 1 8 3 3 1
@ Number of basis functions 30 | 8 3 3 1 8 3 3 1
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 18 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -198.598745999 1.66D+00 -1.99D+02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.004529
@ MULPOP F _1 -0.00; F _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -198.679848489 3.03D-01 -8.11D-02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.999876
@ MULPOP F _1 -0.00; F _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -198.684003339 7.96D-02 -4.15D-03 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.001871
@ MULPOP F _1 -0.00; F _2 -0.00;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -198.684448527 2.60D-02 -4.45D-04 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.001120
@ MULPOP F _1 0.00; F _2 0.00;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -198.684487327 3.75D-03 -3.88D-05 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.001316
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 6 -198.684488066 1.91D-04 -7.39D-07 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.001293
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 7 -198.684488068 9.62D-06 -1.84D-09 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.001294
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 8 -198.684488068 1.03D-06 -4.66D-12 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.001294
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -198.684488068 2.71D-07 -2.84D-14 3 1 1 0 2 1 1 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -198.684488067741 2.71D-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 -26.43497224 -1.75965450 -0.73818786 1.49057914 1.73894346
3.47105798 3.87872645 7.53598922
2 B3u -0.80329266 1.30640610 3.68801397
3 B2u -0.80329266 1.30640610 3.68801397
4 B1g 3.87872645
5 B1u -26.43473363 -1.50385835 0.08329099 1.34781240 2.15052909
3.92540156 4.94863229 7.94659402
6 B2g -0.66578296 1.49681995 4.14024968
7 B3g -0.66578296 1.49681995 4.14024968
8 Au 3.92540156
E(LUMO) : 0.08329099 au (symmetry 5)
- E(HOMO) : -0.66578296 au (symmetry 6)
------------------------------------------
gap : 0.74907395 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.028 0.007
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -198.684488067741
@ Nuclear repulsion: 30.000000000000
@ Electronic energy: -228.684488067741
@ Final gradient norm: 0.000000271034
Date and time (Linux) : Wed Oct 9 09:50:24 2019
Host name : nazare089.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 0.7073 -0.0021 0.0069 -0.3128 0.2061 0.0273 -0.0000
2 F :s 0.0019 0.6650 0.1819 -1.3886 0.9423 0.2284 -0.0000
3 F :s -0.0002 -0.0229 0.0384 1.8178 -1.0100 -0.0691 0.0000
4 F :pz -0.0010 -0.0917 0.6402 -0.5121 -0.8943 -0.1431 0.0000
5 F :pz 0.0007 0.0108 0.0029 0.6607 0.9663 0.0894 -0.0000
6 F :dxx -0.0004 -0.0023 0.0039 -0.0817 0.0319 0.1609 -0.3531
7 F :dyy -0.0004 -0.0023 0.0039 -0.0817 0.0319 0.1609 0.3531
8 F :dzz -0.0006 0.0070 -0.0175 -0.0750 0.0965 -0.4241 -0.0000
Orbital 8
1 F :s 0.3836
2 F :s 2.8324
3 F :s -0.8714
4 F :pz 0.0517
5 F :pz -0.0405
6 F :dxx -0.5853
7 F :dyy -0.5853
8 F :dzz -0.5375
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3
1 F :px 0.6825 -0.9473 -0.0383
2 F :px -0.0104 1.0807 0.0850
3 F :dxz -0.0105 -0.0143 0.6990
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3
1 F :py 0.6825 -0.9473 -0.0383
2 F :py -0.0104 1.0807 0.0850
3 F :dyz -0.0105 -0.0143 0.6990
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1
1 F :dxy 0.7062
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7075 0.0022 -0.0026 -0.0862 0.4963 -0.0000 -0.2162
2 F :s 0.0021 0.7337 -0.2204 -0.4960 1.9360 -0.0000 -0.7916
3 F :s -0.0013 0.0154 -0.1445 0.2352 -3.1657 0.0000 1.3921
4 F :pz -0.0008 0.0827 0.7267 -0.8667 -0.2919 -0.0000 0.1110
5 F :pz 0.0012 -0.0193 0.2214 1.4296 1.1596 0.0000 -0.7207
6 F :dxx -0.0003 -0.0001 -0.0014 -0.0232 0.0760 0.3540 -0.2457
7 F :dyy -0.0003 -0.0001 -0.0014 -0.0232 0.0760 -0.3540 -0.2457
8 F :dzz -0.0006 -0.0030 0.0067 -0.0257 0.1517 0.0000 0.4316
Orbital 8
1 F :s 0.3026
2 F :s 2.6006
3 F :s -0.1692
4 F :pz 0.0497
5 F :pz -0.3815
6 F :dxx -0.6201
7 F :dyy -0.6201
8 F :dzz -0.5521
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3
1 F :px 0.7434 -0.9213 0.0894
2 F :px 0.0036 1.3208 -0.1759
3 F :dxz -0.0005 0.0318 0.7199
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3
1 F :py 0.7434 -0.9213 0.0894
2 F :py 0.0036 1.3208 -0.1759
3 F :dyz -0.0005 0.0318 0.7199
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1
1 F :dxy 0.7080
Total CPU time used in SIRIUS : 0.06 seconds
Total wall time used in SIRIUS : 0.01 seconds
Date and time (Linux) : Wed Oct 9 09:50:24 2019
Host name : nazare089.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 35
Number of t2 amplitudes : 2582
Total number of amplitudes in ccsd : 2617
Iter. 1: Coupled cluster MP2 energy : -199.0923116319035557
Iter. 1: Coupled cluster CC2 energy : -199.0923407531905980
Iter. 2: Coupled cluster CC2 energy : -199.0972343549119898
Iter. 3: Coupled cluster CC2 energy : -199.0980385955410839
Iter. 4: Coupled cluster CC2 energy : -199.0980331157900309
Iter. 5: Coupled cluster CC2 energy : -199.0980343654480293
Iter. 6: Coupled cluster CC2 energy : -199.0980351565572448
Iter. 7: Coupled cluster CC2 energy : -199.0980352760368532
Iter. 8: Coupled cluster CC2 energy : -199.0980352259424251
Iter. 9: Coupled cluster CC2 energy : -199.0980352252909995
CC2 energy converged to within 0.10D-07 is -199.098035225291
Final 2-norm of the CC vector function: 2.46084168D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.6844880677
Total MP2 energy: -199.0923116319
Total CC2 energy: -199.0980352253
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2617
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.818
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0034200266 27.3044478677
2 1.4946562198 40.6716646598
3 1.4968804508 40.7321890622
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.094615198694044
@@ 1 2 -197.603379005453149
@@ 1 3 -197.601154774525583
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.3044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1392 %
Double Excitation Contribution : 8.8608 %
||T1||/||T2|| : 3.2071
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | 0.949423 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 13 7 | 1358 | 0.158208 |
| 5 5 1 1 | 1 1 3 3 | 13 13 | 1364 | 0.185014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.190934
Printed all double excitations greater than 0.059534
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 40.6717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.7226 %
Double Excitation Contribution : 93.2774 %
||T1||/||T2|| : 0.2685
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 32 | | 0.179601 |
| 7 7 | 1 1 | 34 | | -0.179601 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.682076 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.682076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9975
Printed all single excitations greater than 0.051856
Printed all double excitations greater than 0.193160
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.7322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.1330 %
Double Excitation Contribution : 89.8670 %
||T1||/||T2|| : 0.3358
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | -0.162728 |
| 3 3 | 1 1 | 18 | | -0.162728 |
| 6 6 | 1 1 | 32 | | 0.142660 |
| 7 7 | 1 1 | 34 | | 0.142660 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.661905 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.661905 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.063665
Printed all double excitations greater than 0.189596
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5199
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9071055081 24.6835965002
2 1.3769074687 37.4675581515
3 1.4555392471 39.6072376868
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.190929717178960
@@ 1 2 -197.721127756622565
@@ 1 3 -197.642495978142534
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.6836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9066 %
Double Excitation Contribution (+/-): 0.2203 % / 0.8731 %
||T1||/||T2|| : 9.5107
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | 0.986600 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.050679 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.198904
Printed all double excitations greater than 0.020914
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.4676 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6118 %
Double Excitation Contribution (+/-): 0.1421 % / 0.2461 %
||T1||/||T2|| : 16.0178
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | 0.580933 |
| 3 3 | 1 1 | 18 | | 0.580933 |
| 6 6 | 1 1 | 32 | | 0.378812 |
| 7 7 | 1 1 | 34 | | 0.378812 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 17 5 | (+) 771 | -0.019535 |
| 5 3 7 1 | 1 1 1 3 | 18 5 | (+) 1064 | -0.019535 |
| 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | -0.025976 |
| 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | -0.025976 |
| 3 2 7 6 | 1 1 1 1 | 35 33 | (+) 1901 | -0.013846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.199611
Printed all double excitations greater than 0.012462
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.6072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2136 %
Double Excitation Contribution (+/-): 0.2889 % / 0.4975 %
||T1||/||T2|| : 11.2320
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | -0.638099 |
| 3 3 | 1 1 | 18 | | 0.638099 |
| 6 6 | 1 1 | 32 | | -0.297927 |
| 7 7 | 1 1 | 34 | | 0.297927 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 17 5 | (+) 771 | 0.031422 |
| 5 3 7 1 | 1 1 1 3 | 18 5 | (+) 1064 | -0.031422 |
| 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | 0.035600 |
| 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | -0.035600 |
| 3 2 7 6 | 1 1 1 1 | 35 33 | (-) 1901 | 0.021454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9984
Printed all single excitations greater than 0.199212
Printed all double excitations greater than 0.017736
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1697600818 4.6194068094
2 1.4089970494 38.3407600613
3 1.6103290904 43.8192835823
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.928275143490310
@@ 2 2 -197.689038175912884
@@ 2 3 -197.487706134930789
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7845 %
Double Excitation Contribution : 4.2155 %
||T1||/||T2|| : 4.7667
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.974937 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.151325 |
| 1 5 6 1 | 2 5 1 2 | 19 11 | 1353 | -0.046270 |
| 1 5 6 1 | 4 5 1 2 | 21 11 | 1355 | -0.043986 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.195739
Printed all double excitations greater than 0.041064
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 38.3408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5665 %
Double Excitation Contribution : 6.4335 %
||T1||/||T2|| : 3.8136
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 18 | | 0.960977 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 6 6 1 2 | 12 12 | 1369 | 0.125100 |
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.075733 |
| 6 1 1 5 | 2 1 2 2 | 4 28 | 1729 | -0.106792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.193460
Printed all double excitations greater than 0.050729
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 43.8193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1594 %
Double Excitation Contribution : 3.8406 %
||T1||/||T2|| : 5.0038
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.979385 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 2 1 1 2 | 19 7 | 1261 | -0.113524 |
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.100320 |
| 6 1 1 5 | 1 3 1 1 | 1 25 | 1657 | 0.057960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.196122
Printed all double excitations greater than 0.039195
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1206362613 3.2826796562
2 1.3788556031 37.5205695862
3 1.5881904150 43.2168595807
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.977398963979851
@@ 2 2 -197.719179622182963
@@ 2 3 -197.509844810309090
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8876 %
Double Excitation Contribution (+/-): 0.2396 % / 0.8728 %
||T1||/||T2|| : 9.4285
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.989528 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 1 1 2 | 1 26 | (+) 576 | 0.021705 |
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.063380 |
| 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.027302 |
| 1 5 6 1 | 4 5 1 2 | 21 11 | (-) 1355 | 0.021708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.198885
Printed all double excitations greater than 0.021094
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.5206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0167 %
Double Excitation Contribution (+/-): 0.6483 % / 1.3350 %
||T1||/||T2|| : 7.0300
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 18 | | 0.964426 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 3 6 1 1 | 19 25 | (+) 571 | 0.028798 |
| 5 5 2 1 | 6 6 1 2 | 12 12 | (+) 1369 | 0.056383 |
| 5 5 2 1 | 6 6 1 2 | 12 12 | (-) 1369 | -0.055988 |
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.035231 |
| 6 1 1 5 | 2 1 2 2 | 4 28 | (-) 1729 | 0.045643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.198007
Printed all double excitations greater than 0.028166
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 43.2169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9811 %
Double Excitation Contribution (+/-): 0.2446 % / 0.7744 %
||T1||/||T2|| : 9.8561
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | -0.974285 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 3 2 | 5 8 | (+) 166 | 0.022093 |
| 1 5 6 1 | 2 1 1 2 | 19 7 | (-) 1261 | -0.049233 |
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.023363 |
| 6 1 1 5 | 1 3 1 1 | 1 25 | (-) 1657 | 0.026487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.198978
Printed all double excitations greater than 0.020188
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 19
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1697600818 4.6194068094
2 1.4089970494 38.3407600613
3 1.6103290904 43.8192835823
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.928275143490310
@@ 3 2 -197.689038175912856
@@ 3 3 -197.487706134930789
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7845 %
Double Excitation Contribution : 4.2155 %
||T1||/||T2|| : 4.7667
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.974937 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.151325 |
| 5 5 3 1 | 2 1 1 3 | 9 13 | 1389 | -0.043986 |
| 5 5 3 1 | 4 1 1 3 | 11 13 | 1391 | -0.046270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.195739
Printed all double excitations greater than 0.041064
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 38.3408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5665 %
Double Excitation Contribution : 6.4335 %
||T1||/||T2|| : 3.8136
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 19 | | 0.960977 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 2 2 1 3 | 2 14 | 1405 | 0.125100 |
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.075733 |
| 3 1 5 5 | 2 2 2 2 | 17 29 | 1765 | -0.106792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.193460
Printed all double excitations greater than 0.050729
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 43.8193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1594 %
Double Excitation Contribution : 3.8406 %
||T1||/||T2|| : 5.0038
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | 0.979385 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.100320 |
| 1 5 7 1 | 1 1 1 2 | 19 7 | 1261 | -0.113524 |
| 7 1 1 5 | 1 3 1 1 | 1 25 | 1657 | 0.057960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.196122
Printed all double excitations greater than 0.039195
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 19
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1206362613 3.2826796562
2 1.3788556031 37.5205695862
3 1.5881904150 43.2168595807
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.977398963979851
@@ 3 2 -197.719179622182963
@@ 3 3 -197.509844810309090
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8876 %
Double Excitation Contribution (+/-): 0.2396 % / 0.8728 %
||T1||/||T2|| : 9.4285
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.989528 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 1 2 2 2 | 15 27 | (+) 613 | 0.021705 |
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.063380 |
| 5 5 3 1 | 2 1 1 3 | 9 13 | (-) 1389 | 0.021708 |
| 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.027302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.198885
Printed all double excitations greater than 0.021094
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.5206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0167 %
Double Excitation Contribution (+/-): 0.6483 % / 1.3350 %
||T1||/||T2|| : 7.0300
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 19 | | 0.964426 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 2 1 2 | 8 27 | (+) 606 | 0.028798 |
| 7 5 1 1 | 2 2 1 3 | 2 14 | (+) 1405 | 0.056383 |
| 7 5 1 1 | 2 2 1 3 | 2 14 | (-) 1405 | -0.055988 |
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.035231 |
| 3 1 5 5 | 2 2 2 2 | 17 29 | (-) 1765 | 0.045643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.198007
Printed all double excitations greater than 0.028166
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 43.2169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9811 %
Double Excitation Contribution (+/-): 0.2446 % / 0.7744 %
||T1||/||T2|| : 9.8561
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | -0.974285 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 3 2 | 5 8 | (+) 166 | 0.022093 |
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.023363 |
| 1 5 7 1 | 1 1 1 2 | 19 7 | (-) 1261 | -0.049233 |
| 7 1 1 5 | 1 3 1 1 | 1 25 | (-) 1657 | 0.026487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.198978
Printed all double excitations greater than 0.020188
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1994
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.421
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 4
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.4946561319 40.6716622663
2 1.5046424421 40.9434035897
3 1.5134889779 41.1841300744
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.603379093414787
@@ 4 2 -197.593392783222242
@@ 4 3 -197.584546247418757
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 40.6717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.4822 %
Double Excitation Contribution : 96.5178 %
||T1||/||T2|| : 0.1899
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | 0.129265 |
| 7 6 | 1 1 | 10 | | 0.129262 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.981789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9987
Printed all single excitations greater than 0.037321
Printed all double excitations greater than 0.196487
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 40.9434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8085 %
Double Excitation Contribution : 4.1915 %
||T1||/||T2|| : 4.7810
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.681571 |
| 3 2 | 1 1 | 4 | | 0.681550 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | -0.051853 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | 0.051855 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | -0.104020 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | 0.104017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.195764
Printed all double excitations greater than 0.040946
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.1841 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0338 %
Double Excitation Contribution : 5.9662 %
||T1||/||T2|| : 3.9700
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.685305 |
| 3 2 | 1 1 | 4 | | 0.685300 |
+-----------------------------------------------------------------------------+
| 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.058120 |
| 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | -0.066156 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | -0.066154 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | 0.117851 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | 0.117852 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.193942
Printed all double excitations greater than 0.048852
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3975
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 4
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.4555394925 39.6072443620
2 1.4938661690 40.6501662841
3 1.5049592420 40.9520241549
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.642495732834476
@@ 4 2 -197.604169056249134
@@ 4 3 -197.593075983273110
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 39.6072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2136 %
Double Excitation Contribution (+/-): 0.2889 % / 0.4975 %
||T1||/||T2|| : 11.2321
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.638092 |
| 3 2 | 1 1 | 4 | | 0.638105 |
| 6 7 | 1 1 | 12 | | 0.297927 |
| 7 6 | 1 1 | 10 | | 0.297931 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | -0.031421 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | -0.031422 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | -0.035599 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | -0.035601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9982
Printed all single excitations greater than 0.199212
Printed all double excitations greater than 0.017736
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 40.6502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.1500 %
Double Excitation Contribution (+/-): 0.0201 % / 68.8299 %
||T1||/||T2|| : 0.6726
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.283868 |
| 3 2 | 1 1 | 4 | | 0.283864 |
| 6 7 | 1 1 | 12 | | -0.273881 |
| 7 6 | 1 1 | 10 | | 0.273877 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.829127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9993
Printed all single excitations greater than 0.111624
Printed all double excitations greater than 0.165952
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.9520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2837 %
Double Excitation Contribution (+/-): 0.8085 % / 2.9078 %
||T1||/||T2|| : 5.0901
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.689281 |
| 3 2 | 1 1 | 4 | | 0.689267 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | -0.050030 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | 0.050023 |
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | -0.127467 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | 0.055270 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | -0.055278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.196249
Printed all double excitations greater than 0.038555
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2523
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5905432473 16.0694991952
2 1.2189670210 33.1697799489
3 1.3888897761 37.7936133236
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.507491977977423
@@ 5 2 -197.879068204247005
@@ 5 3 -197.709145449158456
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1406 %
Double Excitation Contribution : 2.8594 %
||T1||/||T2|| : 5.8286
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.957032 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.096468 |
| 6 1 2 1 | 2 2 1 2 | 20 7 | 236 | 0.044612 |
| 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | 0.047946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.197120
Printed all double excitations greater than 0.033819
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.1698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8285 %
Double Excitation Contribution : 11.1715 %
||T1||/||T2|| : 2.8198
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 | | 0.913433 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.243624 |
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | -0.112249 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | -0.112249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.188498
Printed all double excitations greater than 0.066848
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.7936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3390 %
Double Excitation Contribution : 4.6610 %
||T1||/||T2|| : 4.5227
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | -0.689603 |
| 3 7 | 1 1 | 35 | | 0.689603 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 4 3 1 3 | 4 13 | 436 | -0.096778 |
| 5 1 1 1 | 6 3 1 3 | 6 13 | 438 | 0.096778 |
| 6 1 2 1 | 2 3 1 3 | 20 13 | 452 | 0.065562 |
| 7 1 3 1 | 2 3 1 3 | 22 13 | 454 | -0.065562 |
| 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | 0.047702 |
| 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.047702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.195283
Printed all double excitations greater than 0.043179
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5010
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2497499400 6.7960415747
2 1.1254757566 30.6257532315
3 1.2881758051 35.0530467613
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.848285285254832
@@ 5 2 -197.972559468704475
@@ 5 3 -197.809859420237387
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7960 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6105 %
Double Excitation Contribution (+/-): 0.1009 % / 0.2886 %
||T1||/||T2|| : 15.9919
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.992033 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.015163 |
| 3 1 7 1 | 2 2 1 3 | 36 12 | (-) 432 | 0.016660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.199610
Printed all double excitations greater than 0.012482
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.6258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8707 %
Double Excitation Contribution (+/-): 0.2098 % / 0.9195 %
||T1||/||T2|| : 9.3570
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 | | -0.974832 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | -0.053256 |
| 1 6 5 6 | 3 1 2 1 | 30 32 | (-) 1146 | 0.024606 |
| 1 7 5 7 | 1 1 2 1 | 28 34 | (-) 1216 | 0.024606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.198868
Printed all double excitations greater than 0.021253
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.0530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9480 %
Double Excitation Contribution (+/-): 0.4274 % / 0.6246 %
||T1||/||T2|| : 9.6982
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | 0.665943 |
| 3 7 | 1 1 | 35 | | 0.665943 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 4 3 1 3 | 4 13 | (-) 436 | 0.038702 |
| 5 1 1 1 | 6 3 1 3 | 6 13 | (-) 438 | 0.038702 |
| 6 1 2 1 | 2 3 1 3 | 20 13 | (+) 452 | -0.022289 |
| 7 1 3 1 | 2 3 1 3 | 22 13 | (+) 454 | -0.022289 |
| 6 1 1 2 | 1 1 3 1 | 5 7 | (+) 1403 | -0.031944 |
| 7 1 1 3 | 1 1 3 1 | 5 8 | (+) 1955 | -0.031944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9450
Printed all single excitations greater than 0.198945
Printed all double excitations greater than 0.020514
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no.316
Start vector guessed from diagonal
... selected element no. 8
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2934519373 7.9852334142
2 1.5103616520 41.0990312093
3 1.5562573399 42.3479164043
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.804583287948816
@@ 6 2 -197.587673573262322
@@ 6 3 -197.541777885439529
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9852 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3750 %
Double Excitation Contribution : 5.6250 %
||T1||/||T2|| : 4.0961
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.968045 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.185522 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.056413 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.048980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.194294
Printed all double excitations greater than 0.047434
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 41.0990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 67.8180 %
Double Excitation Contribution : 32.1820 %
||T1||/||T2|| : 1.4517
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 18 | | 0.335251 |
| 1 6 | 2 1 | 19 | | 0.338486 |
| 5 2 | 2 1 | 8 | | 0.668220 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.552313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.164703
Printed all double excitations greater than 0.113458
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.3479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.9172 %
Double Excitation Contribution : 27.0828 %
||T1||/||T2|| : 1.6408
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 18 | | -0.406723 |
| 1 6 | 2 1 | 19 | | -0.254129 |
| 5 2 | 2 1 | 8 | | 0.693636 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | -0.414884 |
| 5 1 1 2 | 6 3 1 1 | 6 9 | 294 | 0.205771 |
| 1 1 5 2 | 4 2 2 1 | 31 8 | 283 | -0.143230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.170783
Printed all double excitations greater than 0.104082
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 8
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2568592148 6.9894947824
2 1.4714200079 40.0393751685
3 1.5337609262 41.7357578494
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.841176010469070
@@ 6 2 -197.626615217415747
@@ 6 3 -197.564274299077283
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6887 %
Double Excitation Contribution (+/-): 0.2350 % / 1.0763 %
||T1||/||T2|| : 8.6753
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.988766 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.075431 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.028163 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.024218 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.198684
Printed all double excitations greater than 0.022902
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 40.0394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5931 %
Double Excitation Contribution (+/-): 0.1474 % / 4.2595 %
||T1||/||T2|| : 4.6574
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 18 | | 0.604779 |
| 1 6 | 2 1 | 19 | | 0.251794 |
| 5 2 | 2 1 | 8 | | 0.718496 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.195399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.195543
Printed all double excitations greater than 0.041985
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.7358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.9232 %
Double Excitation Contribution (+/-): 0.3193 % / 25.7574 %
||T1||/||T2|| : 1.6837
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 18 | | -0.546779 |
| 1 6 | 2 1 | 19 | | 0.588092 |
| 5 2 | 2 1 | 8 | | -0.202821 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.502002 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.171957
Printed all double excitations greater than 0.102131
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no.317
Start vector guessed from diagonal
... selected element no. 9
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2934519373 7.9852334142
2 1.5103616520 41.0990312093
3 1.5562573399 42.3479164043
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.804583287948816
@@ 7 2 -197.587673573262322
@@ 7 3 -197.541777885439529
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9852 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3750 %
Double Excitation Contribution : 5.6250 %
||T1||/||T2|| : 4.0961
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.968045 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.185522 |
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.056413 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.048980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.194294
Printed all double excitations greater than 0.047434
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 41.0990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 67.8180 %
Double Excitation Contribution : 32.1820 %
||T1||/||T2|| : 1.4517
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 19 | | 0.335251 |
| 1 7 | 2 1 | 20 | | 0.338486 |
| 5 3 | 2 1 | 9 | | 0.668220 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.552313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.164703
Printed all double excitations greater than 0.113458
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.3479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.9172 %
Double Excitation Contribution : 27.0828 %
||T1||/||T2|| : 1.6408
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 19 | | -0.406723 |
| 1 7 | 2 1 | 20 | | -0.254129 |
| 5 3 | 2 1 | 9 | | 0.693636 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | -0.414884 |
| 5 1 1 3 | 1 2 2 1 | 7 9 | 295 | 0.205771 |
| 1 1 5 3 | 5 1 2 1 | 32 8 | 284 | -0.143230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.170783
Printed all double excitations greater than 0.104082
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 9
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2568592148 6.9894947824
2 1.4714200079 40.0393751685
3 1.5337609262 41.7357578494
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.841176010469070
@@ 7 2 -197.626615217415775
@@ 7 3 -197.564274299077283
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6887 %
Double Excitation Contribution (+/-): 0.2350 % / 1.0763 %
||T1||/||T2|| : 8.6753
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.988766 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.075431 |
| 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.028163 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.024218 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.198684
Printed all double excitations greater than 0.022902
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 40.0394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5931 %
Double Excitation Contribution (+/-): 0.1474 % / 4.2595 %
||T1||/||T2|| : 4.6574
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 19 | | 0.604779 |
| 1 7 | 2 1 | 20 | | 0.251794 |
| 5 3 | 2 1 | 9 | | 0.718496 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.195399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.195543
Printed all double excitations greater than 0.041985
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.7358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.9232 %
Double Excitation Contribution (+/-): 0.3193 % / 25.7574 %
||T1||/||T2|| : 1.6837
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 19 | | -0.546779 |
| 1 7 | 2 1 | 20 | | 0.588092 |
| 5 3 | 2 1 | 9 | | -0.202821 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.502002 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.171957
Printed all double excitations greater than 0.102131
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1994
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.637
Start vector guessed from diagonal
... selected element no. 10
3 1.63374999D+00 1.15281427D-05 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 1.38178872
2 1.38889924
3 1.63374999
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 1.152814D-05
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
3 1.63375501D+00 3.67710378D-06 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 1.38181621
2 1.38889302
3 1.63375501
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 3.677104D-06
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.3818243872 37.6013543112
2 1.3888902277 37.7936256106
3 1.6337517539 44.4566466782
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.716210838077615
@@ 8 2 -197.709144997619404
@@ 8 3 -197.464283471421282
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 37.6014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6370 %
Double Excitation Contribution : 4.3630 %
||T1||/||T2|| : 4.6819
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | -0.689818 |
| 3 6 | 1 1 | 10 | | 0.689835 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.094841 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | -0.094839 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | -0.063259 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | 0.063258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.195588
Printed all double excitations greater than 0.041776
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.7936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3391 %
Double Excitation Contribution : 4.6609 %
||T1||/||T2|| : 4.5227
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.689580 |
| 3 6 | 1 1 | 10 | | 0.689628 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.096778 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | 0.096772 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | -0.065564 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | -0.065560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.195283
Printed all double excitations greater than 0.043178
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 44.4566 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.0522 %
Double Excitation Contribution : 96.9478 %
||T1||/||T2|| : 0.1774
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | -0.118997 |
| 7 2 | 1 1 | 4 | | 0.121021 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.701831 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.689699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9985
Printed all single excitations greater than 0.034941
Printed all double excitations greater than 0.196924
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3975
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 10
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.3442234517 36.5781808069
2 1.3820494414 37.6074783472
3 1.6320868850 44.4113432916
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.753811773639484
@@ 8 2 -197.715985783886197
@@ 8 3 -197.465948340296336
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 36.5782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5169 %
Double Excitation Contribution (+/-): 0.5956 % / 0.8875 %
||T1||/||T2|| : 8.1502
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.693382 |
| 3 6 | 1 1 | 10 | | 0.693378 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.043450 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.043451 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | (+) 166 | -0.025923 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | -0.026958 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | (+) 168 | -0.025923 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | -0.026958 |
| 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.040027 |
| 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.040027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.198511
Printed all double excitations greater than 0.024356
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.6075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1055 %
Double Excitation Contribution (+/-): 0.7544 % / 1.1401 %
||T1||/||T2|| : 7.1962
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | -0.698600 |
| 3 6 | 1 1 | 10 | | 0.698605 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.047980 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | -0.047981 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | (+) 166 | -0.030522 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | -0.031966 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | (+) 168 | 0.030522 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | 0.031966 |
| 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.044329 |
| 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | 0.044329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.198096
Printed all double excitations greater than 0.027528
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 44.4113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.9398 %
Double Excitation Contribution (+/-): 0.2637 % / 75.7965 %
||T1||/||T2|| : 0.5610
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | -0.345573 |
| 7 2 | 1 1 | 4 | | -0.345581 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.614130 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.614115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9966
Printed all single excitations greater than 0.097857
Printed all double excitations greater than 0.174425
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 35
Number of t2 amplitudes : 2582
Total number of amplitudes in ccsd : 2617
Iter. 1: Coupled cluster RSTAR energy : -199.0980352252909995
Iter. 1: Coupled cluster CCSD energy : -199.0897338959354670
Iter. 2: Coupled cluster CCSD energy : -199.0979854740158146
Iter. 3: Coupled cluster CCSD energy : -199.0998328536347231
Iter. 4: Coupled cluster CCSD energy : -199.1001076044164506
Iter. 5: Coupled cluster CCSD energy : -199.1001526382397913
Iter. 6: Coupled cluster CCSD energy : -199.1001107164204598
Iter. 7: Coupled cluster CCSD energy : -199.1001162905816386
Iter. 8: Coupled cluster CCSD energy : -199.1001137409600688
Iter. 9: Coupled cluster CCSD energy : -199.1001134426316526
Iter. 10: Coupled cluster CCSD energy : -199.1001133303005872
Iter. 11: Coupled cluster CCSD energy : -199.1001133009455657
Iter. 12: Coupled cluster CCSD energy : -199.1001132927882509
CCSD energy converged to within 0.10D-07 is -199.100113292788
Final 2-norm of the CC vector function: 5.31576565D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.6844880677
Total RSTAR energy: -199.0980352253
Total CCSD energy: -199.1001132928
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2617
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4421404190 12.0312528163
2 0.4486782962 12.2091575037
3 0.8659452380 23.5635685768
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.657972873784161
@@ 1 2 -198.651434996618548
@@ 1 3 -198.234168054757220
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0313 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0732 %
Double Excitation Contribution : 99.9268 %
||T1||/||T2|| : 0.0271
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | -0.008040 |
| 3 3 | 1 1 | 18 | | 0.008040 |
| 6 6 | 1 1 | 32 | | 0.015774 |
| 6 6 | 2 1 | 33 | | 0.006538 |
| 7 7 | 1 1 | 34 | | -0.015774 |
| 7 7 | 2 1 | 35 | | -0.006538 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.607545 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.607545 |
| 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.343373 |
| 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | 0.343373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.005410
Printed all double excitations greater than 0.199927
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3197 %
Double Excitation Contribution : 99.6803 %
||T1||/||T2|| : 0.0566
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | -0.048974 |
| 6 6 | 1 1 | 32 | | 0.015853 |
| 7 7 | 1 1 | 34 | | 0.015853 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.598710 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.598710 |
| 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.355769 |
| 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | -0.355769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.011308
Printed all double excitations greater than 0.199680
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.5636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 49.5154 %
Double Excitation Contribution : 50.4846 %
||T1||/||T2|| : 0.9904
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | 0.694170 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 3 | 13 13 | 1364 | 0.613013 |
| 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.185740 |
| 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | -0.185740 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.140734
Printed all double excitations greater than 0.142105
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5199
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8982102449 24.4415440743
2 1.3671181770 37.2011779745
3 1.4489852059 39.4288931512
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.201903047923707
@@ 1 2 -197.732995115799582
@@ 1 3 -197.651128086928168
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.4415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4453 %
Double Excitation Contribution (+/-): 0.1455 % / 1.4092 %
||T1||/||T2|| : 7.9574
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | 0.984060 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.075363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.198439
Printed all double excitations greater than 0.024938
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.2012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3246 %
Double Excitation Contribution (+/-): 0.1048 % / 0.5706 %
||T1||/||T2|| : 12.1267
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | 0.564378 |
| 3 3 | 1 1 | 18 | | 0.564378 |
| 6 6 | 1 1 | 32 | | 0.401313 |
| 7 7 | 1 1 | 34 | | 0.401313 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 17 5 | (-) 771 | 0.028189 |
| 5 3 7 1 | 1 1 1 3 | 18 5 | (-) 1064 | 0.028189 |
| 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | -0.028806 |
| 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | -0.028806 |
| 5 6 2 1 | 1 1 1 3 | 7 5 | (-) 1965 | 0.017410 |
| 5 7 3 1 | 1 1 1 3 | 8 5 | (-) 2248 | 0.017410 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.199323
Printed all double excitations greater than 0.016437
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.4289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1445 %
Double Excitation Contribution (+/-): 0.1121 % / 0.7433 %
||T1||/||T2|| : 10.7654
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | -0.601880 |
| 3 3 | 1 1 | 18 | | 0.601880 |
| 6 6 | 1 1 | 32 | | -0.365136 |
| 7 7 | 1 1 | 34 | | 0.365136 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 17 5 | (+) 771 | 0.018585 |
| 5 2 6 1 | 1 1 1 3 | 17 5 | (-) 771 | -0.031190 |
| 5 3 7 1 | 1 1 1 3 | 18 5 | (+) 1064 | -0.018585 |
| 5 3 7 1 | 1 1 1 3 | 18 5 | (-) 1064 | 0.031190 |
| 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | 0.034576 |
| 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | -0.034576 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9981
Printed all single excitations greater than 0.199143
Printed all double excitations greater than 0.018498
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1639107920 4.4602395366
2 0.9005998308 24.5065680164
3 1.3400041539 36.4633678759
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.936202500813863
@@ 2 2 -198.199513461950090
@@ 2 3 -197.760109138843262
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7365 %
Double Excitation Contribution : 7.2635 %
||T1||/||T2|| : 3.5732
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.959268 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.230980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.192600
Printed all double excitations greater than 0.053902
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.5066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.0878 %
Double Excitation Contribution : 93.9122 %
||T1||/||T2|| : 0.2546
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | -0.081886 |
| 5 6 | 1 1 | 17 | | 0.222310 |
| 5 6 | 2 1 | 18 | | -0.053374 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.209114 |
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | -0.927243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.049347
Printed all double excitations greater than 0.193817
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.4634 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0696 %
Double Excitation Contribution : 97.9304 %
||T1||/||T2|| : 0.1454
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.076213 |
| 5 6 | 1 1 | 17 | | -0.055038 |
| 5 6 | 2 1 | 18 | | -0.090650 |
| 5 6 | 3 1 | 19 | | -0.049634 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.814700 |
| 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | -0.507580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.028772
Printed all double excitations greater than 0.197920
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1177620073 3.2044672263
2 0.8423625230 22.9218502573
3 1.2657189745 34.4419653178
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.982351285474749
@@ 2 2 -198.257750769792437
@@ 2 3 -197.834394318256329
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2045 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4845 %
Double Excitation Contribution (+/-): 0.1431 % / 1.3724 %
||T1||/||T2|| : 8.0613
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.987281 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.091599 |
| 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.029127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.198479
Printed all double excitations greater than 0.024621
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.9219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.6051 %
Double Excitation Contribution (+/-): 1.6059 % / 84.7890 %
||T1||/||T2|| : 0.3968
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | -0.163061 |
| 5 6 | 1 1 | 17 | | 0.309195 |
| 5 6 | 2 1 | 18 | | -0.086792 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | 0.888873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.073770
Printed all double excitations greater than 0.185898
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.4420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.0409 %
Double Excitation Contribution (+/-): 0.6798 % / 95.2793 %
||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 | 8 | | 0.104882 |
| 5 6 | 1 1 | 17 | | -0.096665 |
| 5 6 | 2 1 | 18 | | -0.091074 |
| 5 6 | 3 1 | 19 | | -0.092142 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | -0.888616 |
| 2 5 5 1 | 1 4 2 2 | 16 10 | (-) 1327 | 0.348389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.040204
Printed all double excitations greater than 0.195917
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1639107920 4.4602395366
2 0.9005998308 24.5065680164
3 1.3400041539 36.4633678759
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.936202500813863
@@ 3 2 -198.199513461950090
@@ 3 3 -197.760109138843291
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7365 %
Double Excitation Contribution : 7.2635 %
||T1||/||T2|| : 3.5732
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.959268 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.230980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.192600
Printed all double excitations greater than 0.053902
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.5066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.0878 %
Double Excitation Contribution : 93.9122 %
||T1||/||T2|| : 0.2546
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | -0.081886 |
| 5 7 | 1 1 | 18 | | 0.222310 |
| 5 7 | 2 1 | 19 | | -0.053374 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.209114 |
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | -0.927243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.049347
Printed all double excitations greater than 0.193817
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.4634 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0696 %
Double Excitation Contribution : 97.9304 %
||T1||/||T2|| : 0.1454
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.076213 |
| 5 7 | 1 1 | 18 | | -0.055038 |
| 5 7 | 2 1 | 19 | | -0.090650 |
| 5 7 | 3 1 | 20 | | -0.049634 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.814700 |
| 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | -0.507580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.028772
Printed all double excitations greater than 0.197920
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1177620073 3.2044672263
2 0.8423625230 22.9218502573
3 1.2657189745 34.4419653178
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.982351285474749
@@ 3 2 -198.257750769792437
@@ 3 3 -197.834394318256329
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2045 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4845 %
Double Excitation Contribution (+/-): 0.1431 % / 1.3724 %
||T1||/||T2|| : 8.0613
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.987281 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.091599 |
| 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.029127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.198479
Printed all double excitations greater than 0.024621
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.9219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.6051 %
Double Excitation Contribution (+/-): 1.6059 % / 84.7890 %
||T1||/||T2|| : 0.3968
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | -0.163061 |
| 5 7 | 1 1 | 18 | | 0.309195 |
| 5 7 | 2 1 | 19 | | -0.086792 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | 0.888873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.073770
Printed all double excitations greater than 0.185898
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.4420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.0409 %
Double Excitation Contribution (+/-): 0.6798 % / 95.2793 %
||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 | 9 | | 0.104882 |
| 5 7 | 1 1 | 18 | | -0.096665 |
| 5 7 | 2 1 | 19 | | -0.091074 |
| 5 7 | 3 1 | 20 | | -0.092142 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | -0.888616 |
| 7 5 1 1 | 2 6 3 2 | 6 12 | (-) 1363 | 0.348389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.040204
Printed all double excitations greater than 0.195917
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1994
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4421398799 12.0312381465
2 0.9744877420 26.5171603566
3 1.5071193097 41.0108025860
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.657973412888254
@@ 4 2 -198.125625550746093
@@ 4 3 -197.592993983107590
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0370 %
Double Excitation Contribution : 99.9630 %
||T1||/||T2|| : 0.0192
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.005720 |
| 3 2 | 1 1 | 4 | | -0.005720 |
| 6 7 | 1 1 | 12 | | 0.011221 |
| 6 7 | 2 1 | 13 | | 0.004651 |
| 7 6 | 1 1 | 10 | | 0.011221 |
| 7 6 | 2 1 | 11 | | 0.004651 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.864421 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | -0.488552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.003848
Printed all double excitations greater than 0.199963
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.5172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1893 %
Double Excitation Contribution : 99.8107 %
||T1||/||T2|| : 0.0435
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.025303 |
| 3 2 | 1 1 | 4 | | 0.025303 |
| 6 7 | 1 1 | 12 | | 0.016105 |
| 7 6 | 1 1 | 10 | | 0.016105 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.472852 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.851551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.008701
Printed all double excitations greater than 0.199811
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.0108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8697 %
Double Excitation Contribution : 3.1303 %
||T1||/||T2|| : 5.5629
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.634222 |
| 3 2 | 1 1 | 4 | | 0.634222 |
| 6 7 | 1 1 | 12 | | -0.286539 |
| 7 6 | 1 1 | 10 | | 0.286539 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 17 5 | 109 | 0.040992 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | 396 | -0.040992 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | -0.087533 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | 0.087533 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.196845
Printed all double excitations greater than 0.035385
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3975
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4305706012 11.7164220598
2 0.8939325450 24.3251419404
3 1.4489852057 39.4288931479
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.669542691550561
@@ 4 2 -198.206180747766723
@@ 4 3 -197.651128087051063
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1466 %
Double Excitation Contribution (+/-): 0.0440 % / 99.8094 %
||T1||/||T2|| : 0.0383
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.009362 |
| 3 2 | 1 1 | 4 | | -0.009362 |
| 6 7 | 1 1 | 12 | | -0.023175 |
| 6 7 | 2 1 | 13 | | -0.009629 |
| 7 6 | 1 1 | 10 | | 0.023175 |
| 7 6 | 2 1 | 11 | | 0.009629 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.887334 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | -0.442703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.007657
Printed all double excitations greater than 0.199853
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.3251 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6382 %
Double Excitation Contribution (+/-): 0.0688 % / 99.2930 %
||T1||/||T2|| : 0.0801
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.047153 |
| 3 2 | 1 1 | 4 | | 0.047153 |
| 6 7 | 1 1 | 12 | | -0.028044 |
| 7 6 | 1 1 | 10 | | 0.028044 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.425626 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | 0.873859 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.015977
Printed all double excitations greater than 0.199361
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.4289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1445 %
Double Excitation Contribution (+/-): 0.1121 % / 0.7433 %
||T1||/||T2|| : 10.7654
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.601880 |
| 3 2 | 1 1 | 4 | | 0.601880 |
| 6 7 | 1 1 | 12 | | 0.365136 |
| 7 6 | 1 1 | 10 | | 0.365136 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | -0.018585 |
| 8 2 6 1 | 1 1 1 3 | 17 5 | (-) 109 | -0.031190 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | -0.018585 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | (-) 396 | 0.031190 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | -0.034576 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | -0.034576 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9981
Printed all single excitations greater than 0.199143
Printed all double excitations greater than 0.018498
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2523
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5889084577 16.0250143062
2 0.9339889965 25.4151334304
3 0.9609091252 26.1476673978
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.511204835116217
@@ 5 2 -198.166124296333976
@@ 5 3 -198.139204167546467
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0250 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8455 %
Double Excitation Contribution : 5.1545 %
||T1||/||T2|| : 4.2896
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.943283 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.141130 |
| 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | 0.069087 |
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.070383 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.070383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.194777
Printed all double excitations greater than 0.045407
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.4151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2033 %
Double Excitation Contribution : 99.7967 %
||T1||/||T2|| : 0.0451
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | 0.026579 |
| 3 7 | 1 1 | 35 | | -0.026579 |
| 6 2 | 1 1 | 19 | | 0.016240 |
| 7 3 | 1 1 | 21 | | -0.016240 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.687820 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | -0.687820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.009017
Printed all double excitations greater than 0.199797
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.1477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.6461 %
Double Excitation Contribution : 91.3539 %
||T1||/||T2|| : 0.3076
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 | | -0.286070 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.645418 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.645418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.058808
Printed all double excitations greater than 0.191159
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5010
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2407301725 6.5506012138
2 0.4813412709 13.0979622581
3 1.1094525741 30.1897402559
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.859383120325219
@@ 5 2 -198.618772021905443
@@ 5 3 -197.990660718712661
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5506 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5596 %
Double Excitation Contribution (+/-): 0.0924 % / 0.3480 %
||T1||/||T2|| : 15.0353
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.991537 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 6 5 2 3 | 12 15 | (-) 516 | 0.013289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.199559
Printed all double excitations greater than 0.013273
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3753 %
Double Excitation Contribution (+/-): 0.0426 % / 99.5820 %
||T1||/||T2|| : 0.0614
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | 0.021644 |
| 3 7 | 1 1 | 35 | | 0.021644 |
| 5 1 | 1 2 | 7 | | 0.024299 |
| 5 1 | 1 3 | 13 | | 0.039096 |
| 6 2 | 1 1 | 19 | | -0.015092 |
| 7 3 | 1 1 | 21 | | -0.015092 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | 0.701591 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | 0.701591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.012253
Printed all double excitations greater than 0.199624
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.1897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6154 %
Double Excitation Contribution (+/-): 0.1179 % / 2.2668 %
||T1||/||T2|| : 6.3980
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 | | -0.970142 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | -0.117879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.197601
Printed all double excitations greater than 0.030885
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2700330171 7.3479721782
2 0.7996023566 21.7582869407
3 1.3331467797 36.2767692301
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.830080275670525
@@ 6 2 -198.300510936187379
@@ 6 3 -197.766966513109168
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.1490 %
Double Excitation Contribution : 13.8510 %
||T1||/||T2|| : 2.4939
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.924872 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.341366 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.185633
Printed all double excitations greater than 0.074434
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.7583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.2804 %
Double Excitation Contribution : 86.7196 %
||T1||/||T2|| : 0.3913
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 19 | | 0.087766 |
| 5 2 | 1 1 | 7 | | -0.347725 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.900593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.072885
Printed all double excitations greater than 0.186247
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.2768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9360 %
Double Excitation Contribution : 98.0640 %
||T1||/||T2|| : 0.1405
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 19 | | 0.117904 |
| 5 2 | 1 1 | 7 | | -0.050229 |
| 5 2 | 2 1 | 8 | | -0.031157 |
| 5 2 | 3 1 | 9 | | -0.033858 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.670965 |
| 6 1 1 1 | 2 1 3 3 | 6 11 | 1064 | 0.709260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.027828
Printed all double excitations greater than 0.198055
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2466908678 6.7127999857
2 0.7212317230 19.6257135195
3 1.3562708494 36.9060071748
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.853422424954857
@@ 6 2 -198.378881569769305
@@ 6 3 -197.743842443425137
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4425 %
Double Excitation Contribution (+/-): 0.1192 % / 2.4383 %
||T1||/||T2|| : 6.1725
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.982448 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.138666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.197426
Printed all double excitations greater than 0.031985
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.7006 %
Double Excitation Contribution (+/-): 1.2079 % / 72.0915 %
||T1||/||T2|| : 0.6035
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 19 | | 0.170332 |
| 5 2 | 1 1 | 7 | | -0.476776 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.822910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.103345
Printed all double excitations greater than 0.171230
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.9060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.7400 %
Double Excitation Contribution (+/-): 0.7368 % / 91.5232 %
||T1||/||T2|| : 0.2896
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 18 | | -0.069411 |
| 1 6 | 2 1 | 19 | | 0.229349 |
| 5 2 | 2 1 | 8 | | -0.099615 |
| 5 2 | 3 1 | 9 | | -0.065388 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 3 | 11 5 | (-) 155 | -0.610645 |
| 6 1 1 1 | 2 1 3 3 | 6 11 | (-) 1064 | -0.714551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.055642
Printed all double excitations greater than 0.192104
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2700330171 7.3479721782
2 0.7996023566 21.7582869407
3 1.3331467797 36.2767692301
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.830080275670525
@@ 7 2 -198.300510936187379
@@ 7 3 -197.766966513109168
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.1490 %
Double Excitation Contribution : 13.8510 %
||T1||/||T2|| : 2.4939
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.924872 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.341366 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.185633
Printed all double excitations greater than 0.074434
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.7583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.2804 %
Double Excitation Contribution : 86.7196 %
||T1||/||T2|| : 0.3913
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 20 | | 0.087766 |
| 5 3 | 1 1 | 8 | | -0.347725 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.900593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.072885
Printed all double excitations greater than 0.186247
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.2768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9360 %
Double Excitation Contribution : 98.0640 %
||T1||/||T2|| : 0.1405
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 20 | | 0.117904 |
| 5 3 | 1 1 | 8 | | -0.050229 |
| 5 3 | 2 1 | 9 | | -0.031157 |
| 5 3 | 3 1 | 10 | | -0.033858 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.670965 |
| 4 1 6 1 | 1 2 1 3 | 18 12 | 1398 | 0.709260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.027828
Printed all double excitations greater than 0.198055
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2466908678 6.7127999857
2 0.7212317230 19.6257135195
3 1.3562708494 36.9060071748
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.853422424954857
@@ 7 2 -198.378881569769305
@@ 7 3 -197.743842443425137
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4425 %
Double Excitation Contribution (+/-): 0.1192 % / 2.4383 %
||T1||/||T2|| : 6.1725
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.982448 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.138666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.197426
Printed all double excitations greater than 0.031985
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.7006 %
Double Excitation Contribution (+/-): 1.2079 % / 72.0915 %
||T1||/||T2|| : 0.6035
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 20 | | 0.170332 |
| 5 3 | 1 1 | 8 | | -0.476776 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.822910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.103345
Printed all double excitations greater than 0.171230
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.9060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.7400 %
Double Excitation Contribution (+/-): 0.7368 % / 91.5232 %
||T1||/||T2|| : 0.2896
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 19 | | -0.069411 |
| 1 7 | 2 1 | 20 | | 0.229349 |
| 5 3 | 2 1 | 9 | | -0.099615 |
| 5 3 | 3 1 | 10 | | -0.065388 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 1 2 3 | 12 5 | (-) 156 | -0.610645 |
| 4 1 6 1 | 1 2 1 3 | 18 12 | (-) 1398 | -0.714551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.055642
Printed all double excitations greater than 0.192104
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1994
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4764569811 12.9650539725
2 0.9339889958 25.4151334134
3 1.3950109200 37.9601781205
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.623656311678047
@@ 8 2 -198.166124296957747
@@ 8 3 -197.705102372815418
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0404 %
Double Excitation Contribution : 99.9596 %
||T1||/||T2|| : 0.0201
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.010744 |
| 3 6 | 1 1 | 10 | | -0.010744 |
| 6 3 | 1 1 | 6 | | -0.007728 |
| 7 2 | 1 1 | 4 | | 0.007729 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.703005 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.703005 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.004021
Printed all double excitations greater than 0.199960
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.4151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2033 %
Double Excitation Contribution : 99.7967 %
||T1||/||T2|| : 0.0451
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | -0.026579 |
| 3 6 | 1 1 | 10 | | -0.026579 |
| 6 3 | 1 1 | 6 | | -0.016240 |
| 7 2 | 1 1 | 4 | | -0.016240 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.687820 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.687820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.009017
Printed all double excitations greater than 0.199797
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.9602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4575 %
Double Excitation Contribution : 3.5425 %
||T1||/||T2|| : 5.2181
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | -0.686607 |
| 3 6 | 1 1 | 10 | | 0.686599 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.086261 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | -0.086259 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | -0.043437 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | 0.043439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.196426
Printed all double excitations greater than 0.037643
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3975
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4792577717 13.0412673622
2 0.8451422240 22.9974897702
3 1.3520309135 36.7906326522
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.620855521055802
@@ 8 2 -198.254971068756475
@@ 8 3 -197.748082379242646
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1607 %
Double Excitation Contribution (+/-): 0.0428 % / 99.7965 %
||T1||/||T2|| : 0.0401
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.021382 |
| 3 6 | 1 1 | 10 | | 0.021382 |
| 6 3 | 1 1 | 6 | | -0.015340 |
| 7 2 | 1 1 | 4 | | -0.015340 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.702437 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.702437 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.008018
Printed all double excitations greater than 0.199839
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.9975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6582 %
Double Excitation Contribution (+/-): 0.0707 % / 99.2711 %
||T1||/||T2|| : 0.0814
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.046956 |
| 3 6 | 1 1 | 10 | | -0.046956 |
| 6 3 | 1 1 | 6 | | 0.030112 |
| 7 2 | 1 1 | 4 | | -0.030112 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.685990 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.685990 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.016225
Printed all double excitations greater than 0.199341
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.7906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9144 %
Double Excitation Contribution (+/-): 0.2855 % / 0.8001 %
||T1||/||T2|| : 9.5454
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.685122 |
| 3 6 | 1 1 | 10 | | 0.685122 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.040320 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.040320 |
| 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.028400 |
| 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.028400 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.198911
Printed all double excitations greater than 0.020838
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 35
Number of t2 amplitudes : 2582
Total number of amplitudes in ccsd : 2617
Iter. 1: Coupled cluster RSTAR energy : -199.1001132927882509
Iter. 1: Coupled cluster CC3 energy : -199.1093818295314861
Iter. 2: Coupled cluster CC3 energy : -199.1088393106346359
Iter. 3: Coupled cluster CC3 energy : -199.1097313908911133
Iter. 4: Coupled cluster CC3 energy : -199.1098213685404801
Iter. 5: Coupled cluster CC3 energy : -199.1097861138094061
Iter. 6: Coupled cluster CC3 energy : -199.1097994534598570
Iter. 7: Coupled cluster CC3 energy : -199.1097973417503226
Iter. 8: Coupled cluster CC3 energy : -199.1097978235392247
Iter. 9: Coupled cluster CC3 energy : -199.1097976577929956
Iter. 10: Coupled cluster CC3 energy : -199.1097975371901043
Iter. 11: Coupled cluster CC3 energy : -199.1097975484658775
Iter. 12: Coupled cluster CC3 energy : -199.1097975545904717
CC3 energy converged to within 0.10D-07 is -199.109797554590
Final 2-norm of the CC vector function: 2.07778131D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.6844880677
Total RSTAR energy: -199.1001132928
Total CC3 energy: -199.1097975546
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2617
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.865945
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3261386716 8.8746846997
2 0.3373630864 9.1801165613
3 0.7683889451 20.9089268083
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.783658882952807
@@ 1 2 -198.772434468226436
@@ 1 3 -198.341408609472495
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0565 %
Double Excitation Contribution : 99.9435 %
||T1||/||T2|| : 0.0238
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | -0.006542 |
| 3 3 | 1 1 | 18 | | 0.006542 |
| 6 6 | 1 1 | 32 | | 0.013789 |
| 6 6 | 2 1 | 33 | | 0.006536 |
| 7 7 | 1 1 | 34 | | -0.013789 |
| 7 7 | 2 1 | 35 | | -0.006536 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.627147 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.627147 |
| 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.306763 |
| 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | 0.306763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.004755
Printed all double excitations greater than 0.199943
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1801 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2427 %
Double Excitation Contribution : 99.7573 %
||T1||/||T2|| : 0.0493
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | -0.042420 |
| 6 6 | 1 1 | 32 | | 0.013871 |
| 7 7 | 1 1 | 34 | | 0.013871 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.611365 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.611365 |
| 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.333808 |
| 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | -0.333808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.009852
Printed all double excitations greater than 0.199757
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.9089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.9123 %
Double Excitation Contribution : 75.0877 %
||T1||/||T2|| : 0.5760
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | 0.488878 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.175187 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.175187 |
| 5 5 1 1 | 1 1 3 3 | 13 13 | 1364 | 0.595794 |
| 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.377778 |
| 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | -0.377778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.099824
Printed all double excitations greater than 0.173306
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= 0.768389
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.328423 8.936853
2 0.339482 9.237769
3 0.771290 20.987878
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= 0.771290
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.328358 8.935072
2 0.339420 9.236096
3 0.771205 20.985546
Converged root to diff. 0.000086 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -198.338592903426019
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0569 %
Double Excitation Contribution : 99.9431 %
||T1||/||T2|| : 0.0239
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | -0.006578 |
| 3 3 | 1 1 | 18 | | 0.006578 |
| 6 6 | 1 1 | 32 | | 0.013832 |
| 6 6 | 2 1 | 33 | | 0.006529 |
| 7 7 | 1 1 | 34 | | -0.013832 |
| 7 7 | 2 1 | 35 | | -0.006529 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.626389 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.626389 |
| 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.308274 |
| 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | 0.308274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.004769
Printed all double excitations greater than 0.199943
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2428 %
Double Excitation Contribution : 99.7572 %
||T1||/||T2|| : 0.0493
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | -0.042403 |
| 6 6 | 1 1 | 32 | | 0.013911 |
| 7 7 | 1 1 | 34 | | 0.013911 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.610845 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.610845 |
| 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.334766 |
| 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | -0.334766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.009856
Printed all double excitations greater than 0.199757
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.9855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.4928 %
Double Excitation Contribution : 74.5072 %
||T1||/||T2|| : 0.5849
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | 0.494590 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 3 | 13 13 | 1364 | 0.600767 |
| 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.371253 |
| 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | -0.371253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9387
Printed all single excitations greater than 0.100981
Printed all double excitations greater than 0.172635
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= 0.339420
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.337397 9.181047
2 0.347860 9.465744
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= 0.347860
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.337234 9.176605
2 0.347707 9.461591
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= 0.347707
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.337237 9.176683
2 0.347710 9.461665
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 -198.762087738918666
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0581 %
Double Excitation Contribution : 99.9419 %
||T1||/||T2|| : 0.0241
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | -0.006722 |
| 3 3 | 1 1 | 18 | | 0.006722 |
| 6 6 | 1 1 | 32 | | 0.013992 |
| 6 6 | 2 1 | 33 | | 0.006507 |
| 7 7 | 1 1 | 34 | | -0.013992 |
| 7 7 | 2 1 | 35 | | -0.006507 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.623661 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.623661 |
| 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.313647 |
| 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | 0.313647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.004822
Printed all double excitations greater than 0.199942
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4617 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2442 %
Double Excitation Contribution : 99.7558 %
||T1||/||T2|| : 0.0495
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | -0.042427 |
| 6 6 | 1 1 | 32 | | 0.014057 |
| 7 7 | 1 1 | 34 | | 0.014057 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.608919 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.608919 |
| 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.338280 |
| 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | -0.338280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.009884
Printed all double excitations greater than 0.199756
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.337237
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.337439 9.182189
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.337439
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.337435 9.182086
Converged root to diff. 0.000004 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -198.772362107940268
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0582 %
Double Excitation Contribution : 99.9418 %
||T1||/||T2|| : 0.0241
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | -0.006725 |
| 3 3 | 1 1 | 18 | | 0.006725 |
| 6 6 | 1 1 | 32 | | 0.013999 |
| 6 6 | 2 1 | 33 | | 0.006508 |
| 7 7 | 1 1 | 34 | | -0.013999 |
| 7 7 | 2 1 | 35 | | -0.006508 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.623641 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.623641 |
| 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.313681 |
| 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | 0.313681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.004824
Printed all double excitations greater than 0.199942
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5199
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.448985
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8968274210 24.4039155241
2 1.3621074631 37.0648295144
3 1.4427328980 39.2587591996
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.212970133546406
@@ 1 2 -197.747690091463824
@@ 1 3 -197.667064656600616
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.4039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1484 %
Double Excitation Contribution (+/-): 0.1504 % / 1.7012 %
||T1||/||T2|| : 7.2806
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | 0.982565 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.087556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.198140
Printed all double excitations greater than 0.027215
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.0648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9730 %
Double Excitation Contribution (+/-): 0.1361 % / 0.8909 %
||T1||/||T2|| : 9.8168
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | 0.564512 |
| 3 3 | 1 1 | 18 | | 0.564512 |
| 6 6 | 1 1 | 32 | | 0.399755 |
| 7 7 | 1 1 | 34 | | 0.399755 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 17 5 | (-) 771 | 0.038967 |
| 5 3 7 1 | 1 1 1 3 | 18 5 | (-) 1064 | 0.038967 |
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | -0.023887 |
| 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | -0.035408 |
| 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | -0.035408 |
| 5 6 2 1 | 1 1 1 3 | 7 5 | (-) 1965 | 0.022177 |
| 5 7 3 1 | 1 1 1 3 | 8 5 | (-) 2248 | 0.022177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.198970
Printed all double excitations greater than 0.020268
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.2588 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6813 %
Double Excitation Contribution (+/-): 0.1666 % / 1.1521 %
||T1||/||T2|| : 8.6505
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | -0.601975 |
| 3 3 | 1 1 | 18 | | 0.601975 |
| 6 6 | 1 1 | 32 | | -0.361792 |
| 7 7 | 1 1 | 34 | | 0.361792 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 17 5 | (+) 771 | 0.024161 |
| 5 2 6 1 | 1 1 1 3 | 17 5 | (-) 771 | -0.043670 |
| 5 3 7 1 | 1 1 1 3 | 18 5 | (+) 1064 | -0.024161 |
| 5 3 7 1 | 1 1 1 3 | 18 5 | (-) 1064 | 0.043670 |
| 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | 0.044844 |
| 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | -0.044844 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9978
Printed all single excitations greater than 0.198677
Printed all double excitations greater than 0.022967
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= 1.442733
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.896829 24.403968
2 1.362112 37.064951
3 1.442735 39.258827
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -197.667062177445246
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.4040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1484 %
Double Excitation Contribution (+/-): 0.1504 % / 1.7012 %
||T1||/||T2|| : 7.2806
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | 0.982564 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.087555 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.198140
Printed all double excitations greater than 0.027215
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.0650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9730 %
Double Excitation Contribution (+/-): 0.1361 % / 0.8909 %
||T1||/||T2|| : 9.8168
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | 0.564512 |
| 3 3 | 1 1 | 18 | | 0.564512 |
| 6 6 | 1 1 | 32 | | 0.399755 |
| 7 7 | 1 1 | 34 | | 0.399755 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 17 5 | (-) 771 | 0.038967 |
| 5 3 7 1 | 1 1 1 3 | 18 5 | (-) 1064 | 0.038967 |
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | -0.023887 |
| 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | -0.035408 |
| 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | -0.035408 |
| 5 6 2 1 | 1 1 1 3 | 7 5 | (-) 1965 | 0.022177 |
| 5 7 3 1 | 1 1 1 3 | 8 5 | (-) 2248 | 0.022177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.198970
Printed all double excitations greater than 0.020268
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.2588 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6813 %
Double Excitation Contribution (+/-): 0.1666 % / 1.1521 %
||T1||/||T2|| : 8.6505
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | -0.601975 |
| 3 3 | 1 1 | 18 | | 0.601975 |
| 6 6 | 1 1 | 32 | | -0.361792 |
| 7 7 | 1 1 | 34 | | 0.361792 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 17 5 | (+) 771 | 0.024161 |
| 5 2 6 1 | 1 1 1 3 | 17 5 | (-) 771 | -0.043670 |
| 5 3 7 1 | 1 1 1 3 | 18 5 | (+) 1064 | -0.024161 |
| 5 3 7 1 | 1 1 1 3 | 18 5 | (-) 1064 | 0.043670 |
| 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | 0.044844 |
| 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | -0.044844 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9978
Printed all single excitations greater than 0.198677
Printed all double excitations greater than 0.022967
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= 1.362112
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.896968 24.407735
2 1.362231 37.068192
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= 1.362231
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.896968 24.407734
2 1.362231 37.068190
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -197.747566592352626
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.4077 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1541 %
Double Excitation Contribution (+/-): 0.1502 % / 1.6957 %
||T1||/||T2|| : 7.2920
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | 0.982592 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.087363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.198145
Printed all double excitations greater than 0.027173
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.0682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9813 %
Double Excitation Contribution (+/-): 0.1348 % / 0.8839 %
||T1||/||T2|| : 9.8570
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | 0.564539 |
| 3 3 | 1 1 | 18 | | 0.564539 |
| 6 6 | 1 1 | 32 | | 0.399751 |
| 7 7 | 1 1 | 34 | | 0.399751 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 17 5 | (-) 771 | 0.038788 |
| 5 3 7 1 | 1 1 1 3 | 18 5 | (-) 1064 | 0.038788 |
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | -0.023722 |
| 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | -0.035229 |
| 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | -0.035229 |
| 5 6 2 1 | 1 1 1 3 | 7 5 | (-) 1965 | 0.022110 |
| 5 7 3 1 | 1 1 1 3 | 8 5 | (-) 2248 | 0.022110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.198979
Printed all double excitations greater than 0.020186
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.896968
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.897662 24.426619
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.897662
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.897662 24.426614
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 -198.212135987687617
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.4266 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1830 %
Double Excitation Contribution (+/-): 0.1496 % / 1.6674 %
||T1||/||T2|| : 7.3508
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | 0.982730 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.086271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.198175
Printed all double excitations greater than 0.026959
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.340004
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1592044829 4.3321743512
2 0.7740602315 21.0632503606
3 1.2099388588 32.9241111584
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.950593071726161
@@ 2 2 -198.335737323104127
@@ 2 3 -197.899858695753238
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1495 %
Double Excitation Contribution : 9.8505 %
||T1||/||T2|| : 3.0252
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.945716 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.279169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.189894
Printed all double excitations greater than 0.062771
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.0633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.9339 %
Double Excitation Contribution : 93.0661 %
||T1||/||T2|| : 0.2730
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | -0.072826 |
| 5 6 | 1 1 | 17 | | 0.248618 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.195750 |
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | -0.929009 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.052665
Printed all double excitations greater than 0.192942
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.9241 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0803 %
Double Excitation Contribution : 98.9197 %
||T1||/||T2|| : 0.1045
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.060719 |
| 5 6 | 1 1 | 17 | | -0.051663 |
| 5 6 | 2 1 | 18 | | -0.045856 |
| 5 6 | 3 1 | 19 | | -0.041046 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.841689 |
| 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | -0.479061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.020788
Printed all double excitations greater than 0.198917
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= 1.209939
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.159479 4.339642
2 0.778134 21.174104
3 1.213367 33.017398
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= 1.213367
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.159472 4.339466
2 0.778028 21.171219
3 1.213279 33.014993
Converged root to diff. 0.000088 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -197.896518838325051
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2419 %
Double Excitation Contribution : 9.7581 %
||T1||/||T2|| : 3.0410
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.946206 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.277605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.189991
Printed all double excitations greater than 0.062476
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.9301 %
Double Excitation Contribution : 93.0699 %
||T1||/||T2|| : 0.2729
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | -0.073087 |
| 5 6 | 1 1 | 17 | | 0.248311 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.197021 |
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | -0.928591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.052650
Printed all double excitations greater than 0.192946
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.0150 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0889 %
Double Excitation Contribution : 98.9111 %
||T1||/||T2|| : 0.1049
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.061244 |
| 5 6 | 1 1 | 17 | | -0.051991 |
| 5 6 | 2 1 | 18 | | -0.045515 |
| 5 6 | 3 1 | 19 | | -0.041203 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.840544 |
| 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | -0.480526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.020870
Printed all double excitations greater than 0.198908
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= 0.778028
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160327 4.362715
2 0.789739 21.489889
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= 0.789739
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160304 4.362102
2 0.789459 21.482262
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= 0.789459
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160305 4.362115
2 0.789466 21.482451
Converged root to diff. -0.000007 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.320331998248633
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3621 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5024 %
Double Excitation Contribution : 9.4976 %
||T1||/||T2|| : 3.0869
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.947585 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.273140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.190265
Printed all double excitations greater than 0.061637
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.4825 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.9063 %
Double Excitation Contribution : 93.0937 %
||T1||/||T2|| : 0.2724
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | -0.073828 |
| 5 6 | 1 1 | 17 | | 0.247173 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.200332 |
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | -0.927561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.052560
Printed all double excitations greater than 0.192970
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.160305
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161375 4.391241
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.161375
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161374 4.391199
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -198.948423950658054
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7939 %
Double Excitation Contribution : 9.2061 %
||T1||/||T2|| : 3.1404
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.949126 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.268065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.190572
Printed all double excitations greater than 0.060683
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.265719
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1161748909 3.1612795930
2 0.7141710571 19.4335830253
3 1.1247623122 30.6063394227
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.993622663645795
@@ 2 2 -198.395626497530401
@@ 2 3 -197.985035242372163
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0301 %
Double Excitation Contribution (+/-): 0.1452 % / 1.8247 %
||T1||/||T2|| : 7.0544
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.984922 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.111517 |
| 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.030779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198020
Printed all double excitations greater than 0.028071
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.2517 %
Double Excitation Contribution (+/-): 1.4874 % / 84.2609 %
||T1||/||T2|| : 0.4077
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | -0.141686 |
| 5 6 | 1 1 | 17 | | 0.341200 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | 0.894225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.075503
Printed all double excitations greater than 0.185201
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.6063 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.7976 %
Double Excitation Contribution (+/-): 0.5488 % / 96.6536 %
||T1||/||T2|| : 0.1697
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.071963 |
| 5 6 | 1 1 | 17 | | -0.094323 |
| 5 6 | 2 1 | 18 | | -0.073695 |
| 5 6 | 3 1 | 19 | | -0.077578 |
| 5 6 | 5 1 | 21 | | -0.036258 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | -0.927254 |
| 2 5 5 1 | 1 4 2 2 | 16 10 | (-) 1327 | 0.269197 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.033452
Printed all double excitations greater than 0.197183
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= 1.124762
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.116385 3.166992
2 0.718587 19.553749
3 1.129117 30.724827
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= 1.129117
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.116379 3.166846
2 0.718455 19.550148
3 1.128985 30.721248
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= 1.128985
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.116380 3.166848
2 0.718459 19.550252
3 1.128989 30.721353
Converged root to diff. -0.000004 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -197.980808563560515
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1668 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0480 %
Double Excitation Contribution (+/-): 0.1450 % / 1.8070 %
||T1||/||T2|| : 7.0872
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.985016 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.110811 |
| 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.030707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198038
Printed all double excitations greater than 0.027943
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.2963 %
Double Excitation Contribution (+/-): 1.4936 % / 84.2101 %
||T1||/||T2|| : 0.4084
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | -0.142381 |
| 5 6 | 1 1 | 17 | | 0.341204 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | 0.893478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.075621
Printed all double excitations greater than 0.185153
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.7214 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.8153 %
Double Excitation Contribution (+/-): 0.5554 % / 96.6293 %
||T1||/||T2|| : 0.1702
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.073297 |
| 5 6 | 1 1 | 17 | | -0.094859 |
| 5 6 | 2 1 | 18 | | -0.072508 |
| 5 6 | 3 1 | 19 | | -0.077905 |
| 5 6 | 5 1 | 21 | | -0.036319 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | -0.925673 |
| 2 5 5 1 | 1 4 2 2 | 16 10 | (-) 1327 | 0.273202 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.033558
Printed all double excitations greater than 0.197165
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= 0.718459
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.116954 3.182489
2 0.729573 19.852689
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= 0.729573
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.116942 3.182165
2 0.729301 19.845303
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= 0.729301
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.116943 3.182168
2 0.729308 19.845477
Converged root to diff. -0.000006 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.380489658704647
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0923 %
Double Excitation Contribution (+/-): 0.1447 % / 1.7631 %
||T1||/||T2|| : 7.1707
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.985250 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.109046 |
| 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.030527 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198083
Printed all double excitations greater than 0.027624
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8455 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.3757 %
Double Excitation Contribution (+/-): 1.5088 % / 84.1155 %
||T1||/||T2|| : 0.4097
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | -0.144172 |
| 5 6 | 1 1 | 17 | | 0.340704 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | 0.891834 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.075831
Printed all double excitations greater than 0.185067
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.116943
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117700 3.202776
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.117700
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117700 3.202776
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 -198.992097702302516
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2028 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1436 %
Double Excitation Contribution (+/-): 0.1442 % / 1.7122 %
||T1||/||T2|| : 7.2710
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.985524 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.106966 |
| 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.030325 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.198135
Printed all double excitations greater than 0.027250
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.340004
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1592044829 4.3321743512
2 0.7740602315 21.0632503606
3 1.2099388588 32.9241111584
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.950593071726132
@@ 3 2 -198.335737323104127
@@ 3 3 -197.899858695753238
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1495 %
Double Excitation Contribution : 9.8505 %
||T1||/||T2|| : 3.0252
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.945716 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.279169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.189894
Printed all double excitations greater than 0.062771
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.0633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.9339 %
Double Excitation Contribution : 93.0661 %
||T1||/||T2|| : 0.2730
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | -0.072826 |
| 5 7 | 1 1 | 18 | | 0.248618 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.195750 |
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | -0.929009 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.052665
Printed all double excitations greater than 0.192942
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.9241 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0803 %
Double Excitation Contribution : 98.9197 %
||T1||/||T2|| : 0.1045
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.060719 |
| 5 7 | 1 1 | 18 | | -0.051663 |
| 5 7 | 2 1 | 19 | | -0.045856 |
| 5 7 | 3 1 | 20 | | -0.041046 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.841689 |
| 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | -0.479061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.020788
Printed all double excitations greater than 0.198917
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= 1.209939
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.159479 4.339642
2 0.778134 21.174104
3 1.213367 33.017398
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= 1.213367
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.159472 4.339466
2 0.778028 21.171219
3 1.213279 33.014993
Converged root to diff. 0.000088 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -197.896518838325051
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2419 %
Double Excitation Contribution : 9.7581 %
||T1||/||T2|| : 3.0410
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.946206 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.277605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.189991
Printed all double excitations greater than 0.062476
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.9301 %
Double Excitation Contribution : 93.0699 %
||T1||/||T2|| : 0.2729
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | -0.073087 |
| 5 7 | 1 1 | 18 | | 0.248311 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.197021 |
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | -0.928591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.052650
Printed all double excitations greater than 0.192946
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.0150 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0889 %
Double Excitation Contribution : 98.9111 %
||T1||/||T2|| : 0.1049
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.061244 |
| 5 7 | 1 1 | 18 | | -0.051991 |
| 5 7 | 2 1 | 19 | | -0.045515 |
| 5 7 | 3 1 | 20 | | -0.041203 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.840544 |
| 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | -0.480526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.020870
Printed all double excitations greater than 0.198908
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= 0.778028
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160327 4.362715
2 0.789739 21.489889
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= 0.789739
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160304 4.362102
2 0.789459 21.482262
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= 0.789459
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160305 4.362115
2 0.789466 21.482451
Converged root to diff. -0.000007 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.320331998248633
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3621 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5024 %
Double Excitation Contribution : 9.4976 %
||T1||/||T2|| : 3.0869
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.947585 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.273140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.190265
Printed all double excitations greater than 0.061637
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.4825 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.9063 %
Double Excitation Contribution : 93.0937 %
||T1||/||T2|| : 0.2724
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | -0.073828 |
| 5 7 | 1 1 | 18 | | 0.247173 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.200332 |
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | -0.927561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.052560
Printed all double excitations greater than 0.192970
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.160305
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161375 4.391241
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.161375
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161374 4.391199
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -198.948423950658054
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7939 %
Double Excitation Contribution : 9.2061 %
||T1||/||T2|| : 3.1404
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.949126 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.268065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.190572
Printed all double excitations greater than 0.060683
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.265719
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1161748909 3.1612795930
2 0.7141710571 19.4335830253
3 1.1247623122 30.6063394227
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.993622663645795
@@ 3 2 -198.395626497530401
@@ 3 3 -197.985035242372163
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0301 %
Double Excitation Contribution (+/-): 0.1452 % / 1.8247 %
||T1||/||T2|| : 7.0544
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.984922 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.111517 |
| 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.030779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198020
Printed all double excitations greater than 0.028071
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.2517 %
Double Excitation Contribution (+/-): 1.4874 % / 84.2609 %
||T1||/||T2|| : 0.4077
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | -0.141686 |
| 5 7 | 1 1 | 18 | | 0.341200 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | 0.894225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.075503
Printed all double excitations greater than 0.185201
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.6063 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.7976 %
Double Excitation Contribution (+/-): 0.5488 % / 96.6536 %
||T1||/||T2|| : 0.1697
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.071963 |
| 5 7 | 1 1 | 18 | | -0.094323 |
| 5 7 | 2 1 | 19 | | -0.073695 |
| 5 7 | 3 1 | 20 | | -0.077578 |
| 5 7 | 5 1 | 22 | | -0.036258 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | -0.927254 |
| 7 5 1 1 | 2 6 3 2 | 6 12 | (-) 1363 | 0.269197 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.033452
Printed all double excitations greater than 0.197183
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= 1.124762
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.116385 3.166992
2 0.718587 19.553749
3 1.129117 30.724827
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= 1.129117
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.116379 3.166846
2 0.718455 19.550148
3 1.128985 30.721248
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= 1.128985
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.116380 3.166848
2 0.718459 19.550252
3 1.128989 30.721353
Converged root to diff. -0.000004 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -197.980808563560515
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1668 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0480 %
Double Excitation Contribution (+/-): 0.1450 % / 1.8070 %
||T1||/||T2|| : 7.0872
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.985016 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.110811 |
| 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.030707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198038
Printed all double excitations greater than 0.027943
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.2963 %
Double Excitation Contribution (+/-): 1.4936 % / 84.2101 %
||T1||/||T2|| : 0.4084
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | -0.142381 |
| 5 7 | 1 1 | 18 | | 0.341204 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | 0.893478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.075621
Printed all double excitations greater than 0.185153
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.7214 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.8153 %
Double Excitation Contribution (+/-): 0.5554 % / 96.6293 %
||T1||/||T2|| : 0.1702
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.073297 |
| 5 7 | 1 1 | 18 | | -0.094859 |
| 5 7 | 2 1 | 19 | | -0.072508 |
| 5 7 | 3 1 | 20 | | -0.077905 |
| 5 7 | 5 1 | 22 | | -0.036319 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | -0.925673 |
| 7 5 1 1 | 2 6 3 2 | 6 12 | (-) 1363 | 0.273202 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.033558
Printed all double excitations greater than 0.197165
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= 0.718459
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.116954 3.182489
2 0.729573 19.852689
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= 0.729573
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.116942 3.182165
2 0.729301 19.845303
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= 0.729301
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.116943 3.182168
2 0.729308 19.845477
Converged root to diff. -0.000006 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.380489658704647
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0923 %
Double Excitation Contribution (+/-): 0.1447 % / 1.7631 %
||T1||/||T2|| : 7.1707
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.985250 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.109046 |
| 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.030527 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198083
Printed all double excitations greater than 0.027624
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8455 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.3757 %
Double Excitation Contribution (+/-): 1.5088 % / 84.1155 %
||T1||/||T2|| : 0.4097
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | -0.144172 |
| 5 7 | 1 1 | 18 | | 0.340704 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | 0.891834 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.075831
Printed all double excitations greater than 0.185067
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.116943
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117700 3.202776
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.117700
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117700 3.202776
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 -198.992097702302516
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2028 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1436 %
Double Excitation Contribution (+/-): 0.1442 % / 1.7122 %
||T1||/||T2|| : 7.2710
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.985524 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.106966 |
| 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.030325 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.198135
Printed all double excitations greater than 0.027250
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1994
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.507119
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3079800619 8.3805637922
2 0.7364691970 20.0403462797
3 1.5013525774 40.8538818191
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.801817492733221
@@ 4 2 -198.373328357543159
@@ 4 3 -197.608444977160076
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0272 %
Double Excitation Contribution : 99.9728 %
||T1||/||T2|| : 0.0165
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.004429 |
| 3 2 | 1 1 | 4 | | -0.004429 |
| 6 7 | 1 1 | 12 | | 0.009550 |
| 6 7 | 2 1 | 13 | | 0.004692 |
| 7 6 | 1 1 | 10 | | 0.009550 |
| 7 6 | 2 1 | 11 | | 0.004692 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.901913 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | -0.416024 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.003298
Printed all double excitations greater than 0.199973
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0586 %
Double Excitation Contribution : 99.9414 %
||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 | 6 | | 0.014276 |
| 2 3 | 2 1 | 7 | | 0.005606 |
| 3 2 | 1 1 | 4 | | 0.014276 |
| 3 2 | 2 1 | 5 | | 0.005606 |
| 6 7 | 1 1 | 12 | | 0.007159 |
| 7 6 | 1 1 | 10 | | 0.007159 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.411526 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.898283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.004841
Printed all double excitations greater than 0.199941
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.8539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1671 %
Double Excitation Contribution : 4.8329 %
||T1||/||T2|| : 4.4375
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.632797 |
| 3 2 | 1 1 | 4 | | 0.632797 |
| 6 7 | 1 1 | 12 | | -0.274586 |
| 7 6 | 1 1 | 10 | | 0.274586 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 17 5 | 109 | 0.055144 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | 396 | -0.055144 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | -0.118419 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | 0.118419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.195107
Printed all double excitations greater than 0.043968
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= 1.501353
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.308174 8.385843
2 0.736937 20.053066
3 1.501361 40.854105
Converged root to diff. -0.000008 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -197.608436787544377
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0272 %
Double Excitation Contribution : 99.9728 %
||T1||/||T2|| : 0.0165
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.004431 |
| 3 2 | 1 1 | 4 | | -0.004431 |
| 6 7 | 1 1 | 12 | | 0.009554 |
| 6 7 | 2 1 | 13 | | 0.004691 |
| 7 6 | 1 1 | 10 | | 0.009554 |
| 7 6 | 2 1 | 11 | | 0.004691 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.901796 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | -0.416276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.003299
Printed all double excitations greater than 0.199973
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0587 %
Double Excitation Contribution : 99.9413 %
||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 | 6 | | 0.014297 |
| 2 3 | 2 1 | 7 | | 0.005606 |
| 3 2 | 1 1 | 4 | | 0.014297 |
| 3 2 | 2 1 | 5 | | 0.005606 |
| 6 7 | 1 1 | 12 | | 0.007169 |
| 7 6 | 1 1 | 10 | | 0.007169 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.411761 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.898151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.004848
Printed all double excitations greater than 0.199941
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.8541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1688 %
Double Excitation Contribution : 4.8312 %
||T1||/||T2|| : 4.4383
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.632813 |
| 3 2 | 1 1 | 4 | | 0.632813 |
| 6 7 | 1 1 | 12 | | -0.274566 |
| 7 6 | 1 1 | 10 | | 0.274566 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 17 5 | 109 | 0.055142 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | 396 | -0.055142 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | -0.118391 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | 0.118391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.195109
Printed all double excitations greater than 0.043960
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= 0.736937
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.329139 8.956316
2 0.784894 21.358058
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= 0.784894
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.328044 8.926525
2 0.782516 21.293339
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= 0.782516
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.328099 8.928020
2 0.782636 21.296602
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= 0.782636
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.328096 8.927945
2 0.782630 21.296438
Converged root to diff. 0.000006 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.327167841597202
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0287 %
Double Excitation Contribution : 99.9713 %
||T1||/||T2|| : 0.0170
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.004678 |
| 3 2 | 1 1 | 4 | | -0.004678 |
| 6 7 | 1 1 | 12 | | 0.009833 |
| 6 7 | 2 1 | 13 | | 0.004645 |
| 7 6 | 1 1 | 10 | | 0.009833 |
| 7 6 | 2 1 | 11 | | 0.004645 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.891215 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | -0.438227 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.003391
Printed all double excitations greater than 0.199971
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.2964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0756 %
Double Excitation Contribution : 99.9244 %
||T1||/||T2|| : 0.0275
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.016181 |
| 2 3 | 2 1 | 7 | | 0.005673 |
| 3 2 | 1 1 | 4 | | 0.016181 |
| 3 2 | 2 1 | 5 | | 0.005673 |
| 6 7 | 1 1 | 12 | | 0.008756 |
| 7 6 | 1 1 | 10 | | 0.008756 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.431698 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.885989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.005499
Printed all double excitations greater than 0.199924
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.328096
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.337613 9.186918
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.337613
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.337432 9.181986
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.337432
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.337435 9.182080
Converged root to diff. -0.000003 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -198.772362296583339
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0294 %
Double Excitation Contribution : 99.9706 %
||T1||/||T2|| : 0.0172
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.004786 |
| 3 2 | 1 1 | 4 | | -0.004786 |
| 6 7 | 1 1 | 12 | | 0.009958 |
| 6 7 | 2 1 | 13 | | 0.004628 |
| 7 6 | 1 1 | 10 | | 0.009958 |
| 7 6 | 2 1 | 11 | | 0.004628 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.887131 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | -0.446349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.003432
Printed all double excitations greater than 0.199971
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3975
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.448985
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2892964509 7.8721568765
2 0.6610669221 17.9885460057
3 1.4427328980 39.2587591994
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.820501103672797
@@ 4 2 -198.448730632493522
@@ 4 3 -197.667064656605874
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1054 %
Double Excitation Contribution (+/-): 0.0467 % / 99.8479 %
||T1||/||T2|| : 0.0325
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.006914 |
| 3 2 | 1 1 | 4 | | -0.006914 |
| 6 7 | 1 1 | 12 | | -0.019416 |
| 6 7 | 2 1 | 13 | | -0.009735 |
| 7 6 | 1 1 | 10 | | 0.019416 |
| 7 6 | 2 1 | 11 | | 0.009735 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.934748 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | -0.333031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.006493
Printed all double excitations greater than 0.199895
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2030 %
Double Excitation Contribution (+/-): 0.0658 % / 99.7311 %
||T1||/||T2|| : 0.0451
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.027438 |
| 2 3 | 2 1 | 7 | | -0.011213 |
| 3 2 | 1 1 | 4 | | 0.027438 |
| 3 2 | 2 1 | 5 | | 0.011213 |
| 6 7 | 1 1 | 12 | | -0.010950 |
| 7 6 | 1 1 | 10 | | 0.010950 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.328054 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | 0.931539 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.009012
Printed all double excitations greater than 0.199797
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.2588 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6813 %
Double Excitation Contribution (+/-): 0.1666 % / 1.1521 %
||T1||/||T2|| : 8.6505
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.601975 |
| 3 2 | 1 1 | 4 | | 0.601975 |
| 6 7 | 1 1 | 12 | | 0.361792 |
| 7 6 | 1 1 | 10 | | 0.361792 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | -0.024161 |
| 8 2 6 1 | 1 1 1 3 | 17 5 | (-) 109 | -0.043670 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | -0.024161 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | (-) 396 | 0.043670 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | -0.044844 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | -0.044844 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9978
Printed all single excitations greater than 0.198677
Printed all double excitations greater than 0.022967
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= 1.442733
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.289537 7.878693
2 0.661544 18.001532
3 1.442735 39.258827
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -197.667062177450532
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8787 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1055 %
Double Excitation Contribution (+/-): 0.0467 % / 99.8478 %
||T1||/||T2|| : 0.0325
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.006922 |
| 3 2 | 1 1 | 4 | | -0.006922 |
| 6 7 | 1 1 | 12 | | -0.019422 |
| 6 7 | 2 1 | 13 | | -0.009735 |
| 7 6 | 1 1 | 10 | | 0.019422 |
| 7 6 | 2 1 | 11 | | 0.009735 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.934600 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | -0.333439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.006495
Printed all double excitations greater than 0.199894
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.0015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2035 %
Double Excitation Contribution (+/-): 0.0658 % / 99.7307 %
||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 3 | 1 1 | 6 | | -0.027467 |
| 2 3 | 2 1 | 7 | | -0.011214 |
| 3 2 | 1 1 | 4 | | 0.027467 |
| 3 2 | 2 1 | 5 | | 0.011214 |
| 6 7 | 1 1 | 12 | | -0.010973 |
| 7 6 | 1 1 | 10 | | 0.010973 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.328445 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | 0.931376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.009021
Printed all double excitations greater than 0.199796
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.2588 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6813 %
Double Excitation Contribution (+/-): 0.1666 % / 1.1521 %
||T1||/||T2|| : 8.6505
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.601975 |
| 3 2 | 1 1 | 4 | | 0.601975 |
| 6 7 | 1 1 | 12 | | 0.361792 |
| 7 6 | 1 1 | 10 | | 0.361792 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | -0.024161 |
| 8 2 6 1 | 1 1 1 3 | 17 5 | (-) 109 | -0.043670 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | -0.024161 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | (-) 396 | 0.043670 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | -0.044844 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | -0.044844 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9978
Printed all single excitations greater than 0.198677
Printed all double excitations greater than 0.022967
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= 0.661544
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.313328 8.526088
2 0.708061 19.267313
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= 0.708061
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.312176 8.494746
2 0.705860 19.207430
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= 0.705860
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.312231 8.496245
2 0.705965 19.210295
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= 0.705965
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.312229 8.496173
2 0.705960 19.210158
Converged root to diff. 0.000005 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.403837203818625
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4962 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1123 %
Double Excitation Contribution (+/-): 0.0461 % / 99.8416 %
||T1||/||T2|| : 0.0335
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.007432 |
| 3 2 | 1 1 | 4 | | -0.007432 |
| 6 7 | 1 1 | 12 | | -0.020100 |
| 6 7 | 2 1 | 13 | | -0.009628 |
| 7 6 | 1 1 | 10 | | 0.020100 |
| 7 6 | 2 1 | 11 | | 0.009628 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.921663 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | -0.367158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.006702
Printed all double excitations greater than 0.199888
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2102 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2603 %
Double Excitation Contribution (+/-): 0.0662 % / 99.6735 %
||T1||/||T2|| : 0.0511
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.030869 |
| 2 3 | 2 1 | 7 | | -0.011333 |
| 3 2 | 1 1 | 4 | | 0.030869 |
| 3 2 | 2 1 | 5 | | 0.011333 |
| 6 7 | 1 1 | 12 | | -0.014142 |
| 7 6 | 1 1 | 10 | | 0.014142 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.360083 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | 0.916769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.010204
Printed all double excitations greater than 0.199740
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.312229
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.321231 8.741143
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.321231
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.321042 8.735993
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.321042
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.321046 8.736101
Converged root to diff. -0.000004 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -198.788751737604855
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1148 %
Double Excitation Contribution (+/-): 0.0458 % / 99.8393 %
||T1||/||T2|| : 0.0339
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.007615 |
| 3 2 | 1 1 | 4 | | -0.007615 |
| 6 7 | 1 1 | 12 | | -0.020344 |
| 6 7 | 2 1 | 13 | | -0.009592 |
| 7 6 | 1 1 | 10 | | 0.020344 |
| 7 6 | 2 1 | 11 | | 0.009592 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.917245 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | -0.377899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.006777
Printed all double excitations greater than 0.199885
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2523
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.960909
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5688889540 15.4802558999
2 0.7224398251 19.6585876491
3 0.7817958159 21.2737463191
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.540908600597163
@@ 5 2 -198.387357729498746
@@ 5 3 -198.328001738731217
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5051 %
Double Excitation Contribution : 6.4949 %
||T1||/||T2|| : 3.7943
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.941636 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.144247 |
| 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | 0.061853 |
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.107869 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.107869 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.193396
Printed all double excitations greater than 0.050970
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0711 %
Double Excitation Contribution : 99.9289 %
||T1||/||T2|| : 0.0267
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | 0.014402 |
| 3 7 | 1 1 | 35 | | -0.014402 |
| 6 2 | 1 1 | 19 | | 0.010436 |
| 7 3 | 1 1 | 21 | | -0.010436 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.696618 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | -0.696618 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.005333
Printed all double excitations greater than 0.199929
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.2737 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.5646 %
Double Excitation Contribution : 95.4354 %
||T1||/||T2|| : 0.2187
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 | | -0.176165 |
| 5 1 | 1 3 | 13 | | -0.117783 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.668446 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.668446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.042730
Printed all double excitations greater than 0.195382
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= 0.781796
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.570507 15.524286
2 0.732678 19.937182
3 0.790746 21.517302
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= 0.790746
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.570432 15.522239
2 0.732193 19.923972
3 0.790322 21.505757
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= 0.790322
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.570435 15.522334
2 0.732216 19.924602
3 0.790342 21.506308
Converged root to diff. -0.000020 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -198.319455254315898
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6063 %
Double Excitation Contribution : 6.3937 %
||T1||/||T2|| : 3.8263
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.941876 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.144720 |
| 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | 0.062331 |
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.104981 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.104981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.193501
Printed all double excitations greater than 0.050571
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0750 %
Double Excitation Contribution : 99.9250 %
||T1||/||T2|| : 0.0274
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | 0.014874 |
| 3 7 | 1 1 | 35 | | -0.014874 |
| 6 2 | 1 1 | 19 | | 0.010679 |
| 7 3 | 1 1 | 21 | | -0.010679 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.696240 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | -0.696240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.005476
Printed all double excitations greater than 0.199925
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.5063 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.5332 %
Double Excitation Contribution : 95.4668 %
||T1||/||T2|| : 0.2179
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 | | -0.179021 |
| 5 1 | 1 3 | 13 | | -0.111869 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.668263 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.668263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.042583
Printed all double excitations greater than 0.195414
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= 0.732216
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.570923 15.535607
2 0.735322 20.009141
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= 0.735322
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.570898 15.534934
2 0.735159 20.004695
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= 0.735159
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.570900 15.534970
2 0.735168 20.004930
Converged root to diff. -0.000009 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.374629885193912
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6364 %
Double Excitation Contribution : 6.3636 %
||T1||/||T2|| : 3.8359
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.941940 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.144855 |
| 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | 0.062475 |
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.104108 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.104108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.193532
Printed all double excitations greater than 0.050452
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0761 %
Double Excitation Contribution : 99.9239 %
||T1||/||T2|| : 0.0276
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | 0.015014 |
| 3 7 | 1 1 | 35 | | -0.015014 |
| 6 2 | 1 1 | 19 | | 0.010746 |
| 7 3 | 1 1 | 21 | | -0.010746 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.696126 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | -0.696126 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.005517
Printed all double excitations greater than 0.199924
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.570900
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.572185 15.569936
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.572185
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.572175 15.569685
Converged root to diff. 0.000009 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -198.537622158587709
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5697 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7118 %
Double Excitation Contribution : 6.2882 %
||T1||/||T2|| : 3.8604
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.942098 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.145185 |
| 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | 0.062848 |
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.101894 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.101894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.193610
Printed all double excitations greater than 0.050152
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5010
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.109453
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2421407191 6.5889841406
2 0.3704491301 10.0804336099
3 1.1027405299 30.0070962423
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.867656835479181
@@ 5 2 -198.739348424471757
@@ 5 3 -198.007057024717454
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5175 %
Double Excitation Contribution (+/-): 0.0930 % / 0.3895 %
||T1||/||T2|| : 14.3610
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.991392 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 7 | (-) 221 | 0.004143 |
| 5 1 1 1 | 6 2 1 2 | 6 7 | (-) 222 | -0.012472 |
| 5 1 1 1 | 1 2 2 2 | 7 7 | (-) 223 | 0.012605 |
| 5 1 1 1 | 5 2 2 2 | 11 7 | (-) 227 | -0.006869 |
| 5 1 1 1 | 1 2 3 2 | 13 7 | (-) 229 | -0.006869 |
| 5 1 1 1 | 4 3 1 2 | 4 8 | (-) 256 | -0.002970 |
| 5 1 1 1 | 4 4 1 2 | 4 9 | (-) 292 | 0.005179 |
| 5 1 1 1 | 1 3 1 3 | 1 13 | (-) 433 | 0.010053 |
| 5 1 1 1 | 4 3 1 3 | 4 13 | (-) 436 | -0.003499 |
| 5 1 1 1 | 5 3 1 3 | 5 13 | (-) 437 | -0.003942 |
| 5 1 1 1 | 6 3 1 3 | 6 13 | (-) 438 | -0.003499 |
| 5 1 1 1 | 1 3 2 3 | 7 13 | (-) 439 | -0.003942 |
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.013747 |
| 5 1 1 1 | 3 3 3 3 | 15 13 | (+) 447 | 0.005787 |
| 5 1 1 1 | 3 4 1 3 | 3 14 | (-) 471 | 0.007595 |
| 5 1 1 1 | 5 4 1 3 | 5 14 | (-) 473 | 0.007595 |
| 5 1 1 1 | 1 4 3 3 | 13 14 | (-) 481 | -0.003577 |
| 5 1 1 1 | 2 4 3 3 | 14 14 | (-) 482 | 0.004770 |
| 5 1 1 1 | 3 4 3 3 | 15 14 | (+) 483 | 0.002815 |
| 5 1 1 1 | 3 4 3 3 | 15 14 | (-) 483 | -0.003694 |
| 5 1 1 1 | 2 5 1 3 | 2 15 | (-) 506 | 0.002828 |
| 5 1 1 1 | 4 5 1 3 | 4 15 | (-) 508 | 0.002828 |
| 5 1 1 1 | 6 5 2 3 | 12 15 | (-) 516 | 0.013723 |
| 5 1 1 1 | 6 5 3 3 | 18 15 | (-) 522 | 0.003312 |
| 6 1 2 1 | 2 2 1 2 | 20 7 | (-) 236 | -0.007510 |
| 6 1 2 1 | 1 3 1 2 | 19 8 | (-) 271 | -0.003082 |
| 6 1 2 1 | 2 3 1 3 | 20 13 | (+) 452 | 0.003715 |
| 6 1 2 1 | 2 3 1 3 | 20 13 | (-) 452 | -0.005607 |
| 6 1 2 1 | 1 4 1 3 | 19 14 | (+) 487 | -0.006831 |
| 6 1 2 1 | 1 4 1 3 | 19 14 | (-) 487 | 0.008148 |
| 6 1 2 1 | 2 5 1 3 | 20 15 | (-) 524 | 0.003312 |
| 7 1 3 1 | 1 2 1 2 | 21 7 | (-) 237 | 0.003695 |
| 7 1 3 1 | 1 3 1 3 | 21 13 | (-) 453 | -0.003525 |
| 7 1 3 1 | 2 3 1 3 | 22 13 | (+) 454 | 0.003715 |
| 7 1 3 1 | 2 3 1 3 | 22 13 | (-) 454 | -0.005607 |
| 7 1 3 1 | 1 4 1 3 | 21 14 | (+) 489 | -0.006831 |
| 7 1 3 1 | 1 4 1 3 | 21 14 | (-) 489 | 0.008148 |
| 1 1 5 1 | 5 2 1 2 | 27 7 | (+) 243 | 0.003668 |
| 1 1 5 1 | 5 2 1 2 | 27 7 | (-) 243 | -0.006719 |
| 1 1 5 1 | 2 2 2 2 | 29 7 | (+) 245 | 0.003668 |
| 1 1 5 1 | 2 2 2 2 | 29 7 | (-) 245 | -0.006719 |
| 1 1 5 1 | 4 2 2 3 | 31 12 | (+) 427 | 0.002815 |
| 1 1 5 1 | 4 2 2 3 | 31 12 | (-) 427 | 0.003916 |
| 1 1 5 1 | 5 2 2 3 | 32 12 | (+) 428 | 0.003751 |
| 1 1 5 1 | 1 3 1 3 | 23 13 | (-) 455 | -0.003525 |
| 1 1 5 1 | 2 3 2 3 | 29 13 | (-) 461 | 0.004454 |
| 1 1 5 1 | 3 3 2 3 | 30 13 | (+) 462 | 0.002864 |
| 1 1 5 1 | 2 4 2 3 | 29 14 | (-) 497 | -0.003359 |
| 3 1 7 1 | 1 2 1 3 | 35 12 | (-) 431 | 0.004761 |
| 3 1 7 1 | 2 2 1 3 | 36 12 | (-) 432 | 0.011741 |
| 3 1 7 1 | 1 3 1 3 | 35 13 | (-) 467 | -0.003005 |
| 3 1 7 1 | 2 3 1 3 | 36 13 | (-) 468 | -0.003113 |
| 5 2 1 2 | 4 2 2 1 | 10 17 | (-) 586 | 0.010089 |
| 5 2 1 2 | 5 2 3 1 | 17 17 | (+) 593 | -0.003134 |
| 6 2 2 2 | 1 2 1 1 | 19 17 | (+) 595 | -0.003134 |
| 1 3 5 3 | 3 1 2 1 | 30 18 | (+) 642 | -0.005840 |
| 1 3 5 3 | 3 1 2 1 | 30 18 | (-) 642 | -0.007674 |
| 1 3 5 3 | 3 2 2 1 | 30 19 | (+) 678 | 0.003194 |
| 5 5 1 5 | 1 1 2 1 | 7 20 | (-) 691 | 0.005420 |
| 5 5 1 5 | 5 3 1 1 | 5 22 | (-) 761 | 0.005420 |
| 6 5 2 5 | 2 2 1 2 | 20 27 | (-) 956 | -0.003736 |
| 6 5 2 5 | 1 3 1 2 | 19 28 | (+) 991 | 0.003945 |
| 6 5 2 5 | 2 3 1 2 | 20 28 | (-) 992 | 0.005045 |
| 7 5 3 5 | 1 2 1 2 | 21 27 | (-) 957 | -0.004766 |
| 1 5 5 5 | 1 1 2 1 | 28 20 | (+) 712 | -0.005840 |
| 1 5 5 5 | 1 1 2 1 | 28 20 | (-) 712 | -0.007674 |
| 1 5 5 5 | 1 2 2 1 | 28 21 | (+) 748 | 0.003194 |
| 3 5 7 5 | 1 2 1 2 | 35 27 | (-) 971 | -0.005142 |
| 5 6 1 6 | 3 1 3 1 | 15 32 | (+) 1131 | -0.002845 |
| 5 6 1 6 | 3 1 3 1 | 15 32 | (-) 1131 | -0.003445 |
| 5 6 1 6 | 4 1 3 1 | 16 32 | (+) 1132 | -0.007674 |
| 5 6 1 6 | 4 1 3 1 | 16 32 | (-) 1132 | -0.009818 |
| 5 6 1 6 | 5 1 3 1 | 17 32 | (-) 1133 | -0.002862 |
| 5 6 1 6 | 4 2 3 1 | 16 33 | (+) 1168 | 0.003762 |
| 1 6 5 6 | 3 1 2 1 | 30 32 | (-) 1146 | -0.007138 |
| 1 6 5 6 | 2 2 2 1 | 29 33 | (-) 1181 | 0.007356 |
| 5 7 1 7 | 1 1 3 1 | 13 34 | (+) 1201 | -0.002845 |
| 5 7 1 7 | 1 1 3 1 | 13 34 | (-) 1201 | -0.003445 |
| 5 7 1 7 | 2 1 3 1 | 14 34 | (+) 1202 | -0.007674 |
| 5 7 1 7 | 2 1 3 1 | 14 34 | (-) 1202 | -0.009818 |
| 5 7 1 7 | 3 1 3 1 | 15 34 | (-) 1203 | -0.002862 |
| 5 7 1 7 | 2 2 3 1 | 14 35 | (+) 1238 | 0.003762 |
| 1 7 5 7 | 1 1 2 1 | 28 34 | (-) 1216 | -0.007138 |
| 1 7 5 7 | 5 2 1 1 | 27 35 | (-) 1251 | 0.007356 |
| 5 2 2 1 | 4 2 1 3 | 10 6 | (-) 1385 | -0.002996 |
| 5 2 2 1 | 6 2 1 3 | 12 6 | (-) 1387 | 0.002996 |
| 2 2 5 1 | 2 1 2 3 | 17 5 | (-) 1369 | -0.007425 |
| 1 2 6 1 | 3 2 1 3 | 20 6 | (-) 1395 | 0.003069 |
| 4 2 7 1 | 1 2 1 3 | 23 6 | (-) 1398 | 0.003069 |
| 6 1 1 2 | 2 1 2 1 | 4 7 | (+) 1402 | -0.003662 |
| 6 1 1 2 | 2 1 2 1 | 4 7 | (-) 1402 | -0.003493 |
| 6 1 1 2 | 1 1 3 1 | 5 7 | (-) 1403 | 0.008094 |
| 6 1 1 2 | 1 2 3 1 | 5 8 | (+) 1426 | 0.006090 |
| 6 1 1 2 | 2 5 3 1 | 6 11 | (+) 1496 | 0.003187 |
| 2 1 5 2 | 1 1 2 1 | 16 7 | (-) 1414 | -0.003628 |
| 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | -0.013313 |
| 1 1 6 2 | 1 1 1 1 | 18 7 | (-) 1416 | 0.003335 |
| 2 6 5 5 | 2 2 2 2 | 17 16 | (+) 1622 | 0.005206 |
| 2 5 5 6 | 2 1 2 1 | 17 17 | (+) 1645 | -0.003502 |
| 2 5 5 6 | 2 1 2 1 | 17 17 | (-) 1645 | 0.003627 |
| 8 3 2 1 | 1 2 1 3 | 7 6 | (-) 1911 | 0.002996 |
| 5 3 3 1 | 4 2 1 3 | 11 6 | (-) 1915 | 0.002996 |
| 3 3 5 1 | 2 2 2 3 | 17 6 | (-) 1921 | 0.003069 |
| 4 3 6 1 | 1 1 1 3 | 18 5 | (-) 1899 | -0.007425 |
| 1 3 7 1 | 3 2 1 3 | 21 6 | (-) 1925 | -0.003069 |
| 7 1 1 3 | 2 1 2 1 | 4 8 | (+) 1954 | -0.003662 |
| 7 1 1 3 | 2 1 2 1 | 4 8 | (-) 1954 | -0.003493 |
| 7 1 1 3 | 1 1 3 1 | 5 8 | (-) 1955 | 0.008094 |
| 7 1 1 3 | 1 2 3 1 | 5 9 | (+) 1978 | 0.006090 |
| 7 1 1 3 | 2 5 3 1 | 6 12 | (+) 2048 | 0.003187 |
| 3 1 5 3 | 1 1 2 1 | 16 8 | (-) 1966 | -0.003628 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.013313 |
| 1 1 7 3 | 1 1 1 1 | 19 8 | (-) 1969 | 0.003335 |
| 4 7 6 5 | 1 2 1 2 | 18 16 | (+) 2152 | 0.005206 |
| 4 8 6 6 | 1 1 1 1 | 18 17 | (+) 2175 | -0.003502 |
| 4 8 6 6 | 1 1 1 1 | 18 17 | (-) 2175 | 0.003627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.199517
Printed all double excitations greater than 0.002779
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6753 %
Double Excitation Contribution (+/-): 0.0454 % / 99.2793 %
||T1||/||T2|| : 0.0825
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | 0.017647 |
| 3 7 | 1 1 | 35 | | 0.017647 |
| 5 1 | 1 2 | 7 | | 0.016971 |
| 5 1 | 1 3 | 13 | | 0.072157 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | 0.700364 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | 0.700364 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.016435
Printed all double excitations greater than 0.199324
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.0071 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0593 %
Double Excitation Contribution (+/-): 0.1137 % / 3.8270 %
||T1||/||T2|| : 4.9372
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 | | -0.963748 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | -0.169359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.196020
Printed all double excitations greater than 0.039703
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= 1.102741
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242150 6.589226
2 0.370593 10.084360
3 1.102741 30.007115
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 -198.007056341767196
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5175 %
Double Excitation Contribution (+/-): 0.0930 % / 0.3894 %
||T1||/||T2|| : 14.3621
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.991393 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 7 | (-) 221 | 0.004143 |
| 5 1 1 1 | 6 2 1 2 | 6 7 | (-) 222 | -0.012472 |
| 5 1 1 1 | 1 2 2 2 | 7 7 | (-) 223 | 0.012605 |
| 5 1 1 1 | 5 2 2 2 | 11 7 | (-) 227 | -0.006870 |
| 5 1 1 1 | 1 2 3 2 | 13 7 | (-) 229 | -0.006870 |
| 5 1 1 1 | 4 3 1 2 | 4 8 | (-) 256 | -0.002970 |
| 5 1 1 1 | 4 4 1 2 | 4 9 | (-) 292 | 0.005179 |
| 5 1 1 1 | 1 3 1 3 | 1 13 | (-) 433 | 0.010053 |
| 5 1 1 1 | 4 3 1 3 | 4 13 | (-) 436 | -0.003499 |
| 5 1 1 1 | 5 3 1 3 | 5 13 | (-) 437 | -0.003942 |
| 5 1 1 1 | 6 3 1 3 | 6 13 | (-) 438 | -0.003499 |
| 5 1 1 1 | 1 3 2 3 | 7 13 | (-) 439 | -0.003942 |
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.013747 |
| 5 1 1 1 | 3 3 3 3 | 15 13 | (+) 447 | 0.005787 |
| 5 1 1 1 | 3 4 1 3 | 3 14 | (-) 471 | 0.007595 |
| 5 1 1 1 | 5 4 1 3 | 5 14 | (-) 473 | 0.007595 |
| 5 1 1 1 | 1 4 3 3 | 13 14 | (-) 481 | -0.003577 |
| 5 1 1 1 | 2 4 3 3 | 14 14 | (-) 482 | 0.004770 |
| 5 1 1 1 | 3 4 3 3 | 15 14 | (+) 483 | 0.002815 |
| 5 1 1 1 | 3 4 3 3 | 15 14 | (-) 483 | -0.003694 |
| 5 1 1 1 | 2 5 1 3 | 2 15 | (-) 506 | 0.002828 |
| 5 1 1 1 | 4 5 1 3 | 4 15 | (-) 508 | 0.002828 |
| 5 1 1 1 | 6 5 2 3 | 12 15 | (-) 516 | 0.013723 |
| 5 1 1 1 | 6 5 3 3 | 18 15 | (-) 522 | 0.003312 |
| 6 1 2 1 | 2 2 1 2 | 20 7 | (-) 236 | -0.007510 |
| 6 1 2 1 | 1 3 1 2 | 19 8 | (-) 271 | -0.003082 |
| 6 1 2 1 | 2 3 1 3 | 20 13 | (+) 452 | 0.003715 |
| 6 1 2 1 | 2 3 1 3 | 20 13 | (-) 452 | -0.005608 |
| 6 1 2 1 | 1 4 1 3 | 19 14 | (+) 487 | -0.006831 |
| 6 1 2 1 | 1 4 1 3 | 19 14 | (-) 487 | 0.008148 |
| 6 1 2 1 | 2 5 1 3 | 20 15 | (-) 524 | 0.003312 |
| 7 1 3 1 | 1 2 1 2 | 21 7 | (-) 237 | 0.003695 |
| 7 1 3 1 | 1 3 1 3 | 21 13 | (-) 453 | -0.003525 |
| 7 1 3 1 | 2 3 1 3 | 22 13 | (+) 454 | 0.003715 |
| 7 1 3 1 | 2 3 1 3 | 22 13 | (-) 454 | -0.005608 |
| 7 1 3 1 | 1 4 1 3 | 21 14 | (+) 489 | -0.006831 |
| 7 1 3 1 | 1 4 1 3 | 21 14 | (-) 489 | 0.008148 |
| 1 1 5 1 | 5 2 1 2 | 27 7 | (+) 243 | 0.003668 |
| 1 1 5 1 | 5 2 1 2 | 27 7 | (-) 243 | -0.006718 |
| 1 1 5 1 | 2 2 2 2 | 29 7 | (+) 245 | 0.003668 |
| 1 1 5 1 | 2 2 2 2 | 29 7 | (-) 245 | -0.006718 |
| 1 1 5 1 | 4 2 2 3 | 31 12 | (+) 427 | 0.002815 |
| 1 1 5 1 | 4 2 2 3 | 31 12 | (-) 427 | 0.003916 |
| 1 1 5 1 | 5 2 2 3 | 32 12 | (+) 428 | 0.003751 |
| 1 1 5 1 | 1 3 1 3 | 23 13 | (-) 455 | -0.003525 |
| 1 1 5 1 | 2 3 2 3 | 29 13 | (-) 461 | 0.004454 |
| 1 1 5 1 | 3 3 2 3 | 30 13 | (+) 462 | 0.002864 |
| 1 1 5 1 | 2 4 2 3 | 29 14 | (-) 497 | -0.003359 |
| 3 1 7 1 | 1 2 1 3 | 35 12 | (-) 431 | 0.004761 |
| 3 1 7 1 | 2 2 1 3 | 36 12 | (-) 432 | 0.011741 |
| 3 1 7 1 | 1 3 1 3 | 35 13 | (-) 467 | -0.003005 |
| 3 1 7 1 | 2 3 1 3 | 36 13 | (-) 468 | -0.003113 |
| 5 2 1 2 | 4 2 2 1 | 10 17 | (-) 586 | 0.010089 |
| 5 2 1 2 | 5 2 3 1 | 17 17 | (+) 593 | -0.003134 |
| 6 2 2 2 | 1 2 1 1 | 19 17 | (+) 595 | -0.003134 |
| 1 3 5 3 | 3 1 2 1 | 30 18 | (+) 642 | -0.005840 |
| 1 3 5 3 | 3 1 2 1 | 30 18 | (-) 642 | -0.007674 |
| 1 3 5 3 | 3 2 2 1 | 30 19 | (+) 678 | 0.003194 |
| 5 5 1 5 | 1 1 2 1 | 7 20 | (-) 691 | 0.005420 |
| 5 5 1 5 | 5 3 1 1 | 5 22 | (-) 761 | 0.005420 |
| 6 5 2 5 | 2 2 1 2 | 20 27 | (-) 956 | -0.003736 |
| 6 5 2 5 | 1 3 1 2 | 19 28 | (+) 991 | 0.003945 |
| 6 5 2 5 | 2 3 1 2 | 20 28 | (-) 992 | 0.005045 |
| 7 5 3 5 | 1 2 1 2 | 21 27 | (-) 957 | -0.004766 |
| 1 5 5 5 | 1 1 2 1 | 28 20 | (+) 712 | -0.005840 |
| 1 5 5 5 | 1 1 2 1 | 28 20 | (-) 712 | -0.007674 |
| 1 5 5 5 | 1 2 2 1 | 28 21 | (+) 748 | 0.003194 |
| 3 5 7 5 | 1 2 1 2 | 35 27 | (-) 971 | -0.005142 |
| 5 6 1 6 | 3 1 3 1 | 15 32 | (+) 1131 | -0.002845 |
| 5 6 1 6 | 3 1 3 1 | 15 32 | (-) 1131 | -0.003445 |
| 5 6 1 6 | 4 1 3 1 | 16 32 | (+) 1132 | -0.007674 |
| 5 6 1 6 | 4 1 3 1 | 16 32 | (-) 1132 | -0.009818 |
| 5 6 1 6 | 5 1 3 1 | 17 32 | (-) 1133 | -0.002862 |
| 5 6 1 6 | 4 2 3 1 | 16 33 | (+) 1168 | 0.003762 |
| 1 6 5 6 | 3 1 2 1 | 30 32 | (-) 1146 | -0.007139 |
| 1 6 5 6 | 2 2 2 1 | 29 33 | (-) 1181 | 0.007356 |
| 5 7 1 7 | 1 1 3 1 | 13 34 | (+) 1201 | -0.002845 |
| 5 7 1 7 | 1 1 3 1 | 13 34 | (-) 1201 | -0.003445 |
| 5 7 1 7 | 2 1 3 1 | 14 34 | (+) 1202 | -0.007674 |
| 5 7 1 7 | 2 1 3 1 | 14 34 | (-) 1202 | -0.009818 |
| 5 7 1 7 | 3 1 3 1 | 15 34 | (-) 1203 | -0.002862 |
| 5 7 1 7 | 2 2 3 1 | 14 35 | (+) 1238 | 0.003762 |
| 1 7 5 7 | 1 1 2 1 | 28 34 | (-) 1216 | -0.007139 |
| 1 7 5 7 | 5 2 1 1 | 27 35 | (-) 1251 | 0.007356 |
| 5 2 2 1 | 4 2 1 3 | 10 6 | (-) 1385 | -0.002996 |
| 5 2 2 1 | 6 2 1 3 | 12 6 | (-) 1387 | 0.002996 |
| 2 2 5 1 | 2 1 2 3 | 17 5 | (-) 1369 | -0.007425 |
| 1 2 6 1 | 3 2 1 3 | 20 6 | (-) 1395 | 0.003069 |
| 4 2 7 1 | 1 2 1 3 | 23 6 | (-) 1398 | 0.003069 |
| 6 1 1 2 | 2 1 2 1 | 4 7 | (+) 1402 | -0.003662 |
| 6 1 1 2 | 2 1 2 1 | 4 7 | (-) 1402 | -0.003493 |
| 6 1 1 2 | 1 1 3 1 | 5 7 | (-) 1403 | 0.008094 |
| 6 1 1 2 | 1 2 3 1 | 5 8 | (+) 1426 | 0.006090 |
| 6 1 1 2 | 2 5 3 1 | 6 11 | (+) 1496 | 0.003187 |
| 2 1 5 2 | 1 1 2 1 | 16 7 | (-) 1414 | -0.003628 |
| 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | -0.013298 |
| 1 1 6 2 | 1 1 1 1 | 18 7 | (-) 1416 | 0.003334 |
| 2 6 5 5 | 2 2 2 2 | 17 16 | (+) 1622 | 0.005206 |
| 2 5 5 6 | 2 1 2 1 | 17 17 | (+) 1645 | -0.003502 |
| 2 5 5 6 | 2 1 2 1 | 17 17 | (-) 1645 | 0.003628 |
| 8 3 2 1 | 1 2 1 3 | 7 6 | (-) 1911 | 0.002996 |
| 5 3 3 1 | 4 2 1 3 | 11 6 | (-) 1915 | 0.002996 |
| 3 3 5 1 | 2 2 2 3 | 17 6 | (-) 1921 | 0.003069 |
| 4 3 6 1 | 1 1 1 3 | 18 5 | (-) 1899 | -0.007425 |
| 1 3 7 1 | 3 2 1 3 | 21 6 | (-) 1925 | -0.003069 |
| 7 1 1 3 | 2 1 2 1 | 4 8 | (+) 1954 | -0.003662 |
| 7 1 1 3 | 2 1 2 1 | 4 8 | (-) 1954 | -0.003493 |
| 7 1 1 3 | 1 1 3 1 | 5 8 | (-) 1955 | 0.008094 |
| 7 1 1 3 | 1 2 3 1 | 5 9 | (+) 1978 | 0.006090 |
| 7 1 1 3 | 2 5 3 1 | 6 12 | (+) 2048 | 0.003187 |
| 3 1 5 3 | 1 1 2 1 | 16 8 | (-) 1966 | -0.003628 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.013298 |
| 1 1 7 3 | 1 1 1 1 | 19 8 | (-) 1969 | 0.003334 |
| 4 7 6 5 | 1 2 1 2 | 18 16 | (+) 2152 | 0.005206 |
| 4 8 6 6 | 1 1 1 1 | 18 17 | (+) 2175 | -0.003502 |
| 4 8 6 6 | 1 1 1 1 | 18 17 | (-) 2175 | 0.003628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.199517
Printed all double excitations greater than 0.002778
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6743 %
Double Excitation Contribution (+/-): 0.0454 % / 99.2804 %
||T1||/||T2|| : 0.0824
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | 0.017649 |
| 3 7 | 1 1 | 35 | | 0.017649 |
| 5 1 | 1 2 | 7 | | 0.016981 |
| 5 1 | 1 3 | 13 | | 0.072082 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | 0.700368 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | 0.700368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.016423
Printed all double excitations greater than 0.199325
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.0071 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0593 %
Double Excitation Contribution (+/-): 0.1137 % / 3.8270 %
||T1||/||T2|| : 4.9372
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 | | -0.963748 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | -0.169358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.196020
Printed all double excitations greater than 0.039703
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= 0.370593
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.243069 6.614254
2 0.384331 10.458167
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= 0.384331
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.243056 6.613895
2 0.384105 10.452037
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= 0.384105
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.243056 6.613901
2 0.384109 10.452138
Converged root to diff. -0.000004 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.725688551307485
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6139 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5261 %
Double Excitation Contribution (+/-): 0.0927 % / 0.3811 %
||T1||/||T2|| : 14.4922
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.991427 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 7 | (-) 221 | 0.004137 |
| 5 1 1 1 | 6 2 1 2 | 6 7 | (-) 222 | -0.012397 |
| 5 1 1 1 | 1 2 2 2 | 7 7 | (-) 223 | 0.012580 |
| 5 1 1 1 | 5 2 2 2 | 11 7 | (-) 227 | -0.006876 |
| 5 1 1 1 | 1 2 3 2 | 13 7 | (-) 229 | -0.006876 |
| 5 1 1 1 | 4 3 1 2 | 4 8 | (-) 256 | -0.002962 |
| 5 1 1 1 | 4 4 1 2 | 4 9 | (-) 292 | 0.005197 |
| 5 1 1 1 | 1 3 1 3 | 1 13 | (-) 433 | 0.010035 |
| 5 1 1 1 | 4 3 1 3 | 4 13 | (-) 436 | -0.003439 |
| 5 1 1 1 | 5 3 1 3 | 5 13 | (-) 437 | -0.003943 |
| 5 1 1 1 | 6 3 1 3 | 6 13 | (-) 438 | -0.003439 |
| 5 1 1 1 | 1 3 2 3 | 7 13 | (-) 439 | -0.003943 |
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.013571 |
| 5 1 1 1 | 3 3 3 3 | 15 13 | (+) 447 | 0.005734 |
| 5 1 1 1 | 3 4 1 3 | 3 14 | (-) 471 | 0.007584 |
| 5 1 1 1 | 5 4 1 3 | 5 14 | (-) 473 | 0.007584 |
| 5 1 1 1 | 1 4 3 3 | 13 14 | (-) 481 | -0.003573 |
| 5 1 1 1 | 2 4 3 3 | 14 14 | (-) 482 | 0.004753 |
| 5 1 1 1 | 3 4 3 3 | 15 14 | (+) 483 | 0.002811 |
| 5 1 1 1 | 3 4 3 3 | 15 14 | (-) 483 | -0.003695 |
| 5 1 1 1 | 2 5 1 3 | 2 15 | (-) 506 | 0.002827 |
| 5 1 1 1 | 4 5 1 3 | 4 15 | (-) 508 | 0.002827 |
| 5 1 1 1 | 6 5 2 3 | 12 15 | (-) 516 | 0.013677 |
| 5 1 1 1 | 6 5 3 3 | 18 15 | (-) 522 | 0.003308 |
| 6 1 2 1 | 2 2 1 2 | 20 7 | (-) 236 | -0.007458 |
| 6 1 2 1 | 1 3 1 2 | 19 8 | (-) 271 | -0.003068 |
| 6 1 2 1 | 2 3 1 3 | 20 13 | (+) 452 | 0.003705 |
| 6 1 2 1 | 2 3 1 3 | 20 13 | (-) 452 | -0.005602 |
| 6 1 2 1 | 1 4 1 3 | 19 14 | (+) 487 | -0.006810 |
| 6 1 2 1 | 1 4 1 3 | 19 14 | (-) 487 | 0.008127 |
| 6 1 2 1 | 2 5 1 3 | 20 15 | (-) 524 | 0.003308 |
| 7 1 3 1 | 1 2 1 2 | 21 7 | (-) 237 | 0.003679 |
| 7 1 3 1 | 1 3 1 3 | 21 13 | (-) 453 | -0.003510 |
| 7 1 3 1 | 2 3 1 3 | 22 13 | (+) 454 | 0.003705 |
| 7 1 3 1 | 2 3 1 3 | 22 13 | (-) 454 | -0.005602 |
| 7 1 3 1 | 1 4 1 3 | 21 14 | (+) 489 | -0.006810 |
| 7 1 3 1 | 1 4 1 3 | 21 14 | (-) 489 | 0.008127 |
| 1 1 5 1 | 5 2 1 2 | 27 7 | (+) 243 | 0.003676 |
| 1 1 5 1 | 5 2 1 2 | 27 7 | (-) 243 | -0.006701 |
| 1 1 5 1 | 2 2 2 2 | 29 7 | (+) 245 | 0.003676 |
| 1 1 5 1 | 2 2 2 2 | 29 7 | (-) 245 | -0.006701 |
| 1 1 5 1 | 4 2 2 3 | 31 12 | (+) 427 | 0.002839 |
| 1 1 5 1 | 4 2 2 3 | 31 12 | (-) 427 | 0.003880 |
| 1 1 5 1 | 5 2 2 3 | 32 12 | (+) 428 | 0.003749 |
| 1 1 5 1 | 1 3 1 3 | 23 13 | (-) 455 | -0.003510 |
| 1 1 5 1 | 2 3 2 3 | 29 13 | (-) 461 | 0.004451 |
| 1 1 5 1 | 3 3 2 3 | 30 13 | (+) 462 | 0.002877 |
| 1 1 5 1 | 2 4 2 3 | 29 14 | (-) 497 | -0.003359 |
| 3 1 7 1 | 1 2 1 3 | 35 12 | (-) 431 | 0.004750 |
| 3 1 7 1 | 2 2 1 3 | 36 12 | (-) 432 | 0.011668 |
| 3 1 7 1 | 1 3 1 3 | 35 13 | (-) 467 | -0.003019 |
| 3 1 7 1 | 2 3 1 3 | 36 13 | (-) 468 | -0.003115 |
| 5 2 1 2 | 4 2 2 1 | 10 17 | (-) 586 | 0.010073 |
| 5 2 1 2 | 5 2 3 1 | 17 17 | (+) 593 | -0.003133 |
| 6 2 2 2 | 1 2 1 1 | 19 17 | (+) 595 | -0.003133 |
| 1 3 5 3 | 3 1 2 1 | 30 18 | (+) 642 | -0.005848 |
| 1 3 5 3 | 3 1 2 1 | 30 18 | (-) 642 | -0.007707 |
| 1 3 5 3 | 3 2 2 1 | 30 19 | (+) 678 | 0.003195 |
| 5 5 1 5 | 1 1 2 1 | 7 20 | (-) 691 | 0.005438 |
| 5 5 1 5 | 5 3 1 1 | 5 22 | (-) 761 | 0.005438 |
| 6 5 2 5 | 2 2 1 2 | 20 27 | (-) 956 | -0.003737 |
| 6 5 2 5 | 1 3 1 2 | 19 28 | (+) 991 | 0.003935 |
| 6 5 2 5 | 2 3 1 2 | 20 28 | (-) 992 | 0.005061 |
| 7 5 3 5 | 1 2 1 2 | 21 27 | (-) 957 | -0.004776 |
| 1 5 5 5 | 1 1 2 1 | 28 20 | (+) 712 | -0.005848 |
| 1 5 5 5 | 1 1 2 1 | 28 20 | (-) 712 | -0.007707 |
| 1 5 5 5 | 1 2 2 1 | 28 21 | (+) 748 | 0.003195 |
| 3 5 7 5 | 1 2 1 2 | 35 27 | (-) 971 | -0.005149 |
| 5 6 1 6 | 3 1 3 1 | 15 32 | (+) 1131 | -0.002840 |
| 5 6 1 6 | 3 1 3 1 | 15 32 | (-) 1131 | -0.003449 |
| 5 6 1 6 | 4 1 3 1 | 16 32 | (+) 1132 | -0.007665 |
| 5 6 1 6 | 4 1 3 1 | 16 32 | (-) 1132 | -0.009838 |
| 5 6 1 6 | 5 1 3 1 | 17 32 | (-) 1133 | -0.002873 |
| 5 6 1 6 | 4 2 3 1 | 16 33 | (+) 1168 | 0.003760 |
| 1 6 5 6 | 3 1 2 1 | 30 32 | (-) 1146 | -0.007108 |
| 1 6 5 6 | 2 2 2 1 | 29 33 | (-) 1181 | 0.007333 |
| 5 7 1 7 | 1 1 3 1 | 13 34 | (+) 1201 | -0.002840 |
| 5 7 1 7 | 1 1 3 1 | 13 34 | (-) 1201 | -0.003449 |
| 5 7 1 7 | 2 1 3 1 | 14 34 | (+) 1202 | -0.007665 |
| 5 7 1 7 | 2 1 3 1 | 14 34 | (-) 1202 | -0.009838 |
| 5 7 1 7 | 3 1 3 1 | 15 34 | (-) 1203 | -0.002873 |
| 5 7 1 7 | 2 2 3 1 | 14 35 | (+) 1238 | 0.003760 |
| 1 7 5 7 | 1 1 2 1 | 28 34 | (-) 1216 | -0.007108 |
| 1 7 5 7 | 5 2 1 1 | 27 35 | (-) 1251 | 0.007333 |
| 5 2 2 1 | 4 2 1 3 | 10 6 | (-) 1385 | -0.002996 |
| 5 2 2 1 | 6 2 1 3 | 12 6 | (-) 1387 | 0.002996 |
| 2 2 5 1 | 2 1 2 3 | 17 5 | (-) 1369 | -0.007388 |
| 1 2 6 1 | 3 2 1 3 | 20 6 | (-) 1395 | 0.003068 |
| 4 2 7 1 | 1 2 1 3 | 23 6 | (-) 1398 | 0.003068 |
| 6 1 1 2 | 2 1 2 1 | 4 7 | (+) 1402 | -0.003649 |
| 6 1 1 2 | 2 1 2 1 | 4 7 | (-) 1402 | -0.003484 |
| 6 1 1 2 | 1 1 3 1 | 5 7 | (-) 1403 | 0.008045 |
| 6 1 1 2 | 1 2 3 1 | 5 8 | (+) 1426 | 0.006083 |
| 6 1 1 2 | 2 5 3 1 | 6 11 | (+) 1496 | 0.003187 |
| 2 1 5 2 | 1 1 2 1 | 16 7 | (-) 1414 | -0.003619 |
| 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | -0.012034 |
| 1 1 6 2 | 1 1 1 1 | 18 7 | (-) 1416 | 0.003188 |
| 2 6 5 5 | 2 2 2 2 | 17 16 | (+) 1622 | 0.005161 |
| 6 5 1 6 | 2 5 3 1 | 6 21 | (-) 1726 | 0.002759 |
| 2 5 5 6 | 2 1 2 1 | 17 17 | (+) 1645 | -0.003506 |
| 2 5 5 6 | 2 1 2 1 | 17 17 | (-) 1645 | 0.003629 |
| 6 8 1 7 | 2 1 3 1 | 6 23 | (-) 1772 | -0.002759 |
| 8 3 2 1 | 1 2 1 3 | 7 6 | (-) 1911 | 0.002996 |
| 5 3 3 1 | 4 2 1 3 | 11 6 | (-) 1915 | 0.002996 |
| 3 3 5 1 | 2 2 2 3 | 17 6 | (-) 1921 | 0.003068 |
| 4 3 6 1 | 1 1 1 3 | 18 5 | (-) 1899 | -0.007388 |
| 1 3 7 1 | 3 2 1 3 | 21 6 | (-) 1925 | -0.003068 |
| 7 1 1 3 | 2 1 2 1 | 4 8 | (+) 1954 | -0.003649 |
| 7 1 1 3 | 2 1 2 1 | 4 8 | (-) 1954 | -0.003484 |
| 7 1 1 3 | 1 1 3 1 | 5 8 | (-) 1955 | 0.008045 |
| 7 1 1 3 | 1 2 3 1 | 5 9 | (+) 1978 | 0.006083 |
| 7 1 1 3 | 2 5 3 1 | 6 12 | (+) 2048 | 0.003187 |
| 3 1 5 3 | 1 1 2 1 | 16 8 | (-) 1966 | -0.003619 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.012034 |
| 1 1 7 3 | 1 1 1 1 | 19 8 | (-) 1969 | 0.003188 |
| 4 7 6 5 | 1 2 1 2 | 18 16 | (+) 2152 | 0.005161 |
| 4 8 6 6 | 1 1 1 1 | 18 17 | (+) 2175 | -0.003506 |
| 4 8 6 6 | 1 1 1 1 | 18 17 | (-) 2175 | 0.003629 |
| 7 5 1 7 | 2 1 3 1 | 6 18 | (-) 2186 | -0.002759 |
| 7 5 1 7 | 2 5 3 1 | 6 22 | (-) 2278 | -0.002759 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.199526
Printed all double excitations greater than 0.002754
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5960 %
Double Excitation Contribution (+/-): 0.0448 % / 99.3592 %
||T1||/||T2|| : 0.0774
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | 0.018289 |
| 3 7 | 1 1 | 35 | | 0.018289 |
| 5 1 | 1 2 | 7 | | 0.017813 |
| 5 1 | 1 3 | 13 | | 0.065842 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | 0.700664 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | 0.700664 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.015441
Printed all double excitations greater than 0.199403
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.243056
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.243204 6.617921
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.243204
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.243204 6.617917
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 -198.866593560714762
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5266 %
Double Excitation Contribution (+/-): 0.0927 % / 0.3807 %
||T1||/||T2|| : 14.4996
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.991429 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 7 | (-) 221 | 0.004135 |
| 5 1 1 1 | 6 2 1 2 | 6 7 | (-) 222 | -0.012388 |
| 5 1 1 1 | 1 2 2 2 | 7 7 | (-) 223 | 0.012577 |
| 5 1 1 1 | 5 2 2 2 | 11 7 | (-) 227 | -0.006874 |
| 5 1 1 1 | 1 2 3 2 | 13 7 | (-) 229 | -0.006874 |
| 5 1 1 1 | 4 3 1 2 | 4 8 | (-) 256 | -0.002961 |
| 5 1 1 1 | 4 4 1 2 | 4 9 | (-) 292 | 0.005198 |
| 5 1 1 1 | 1 3 1 3 | 1 13 | (-) 433 | 0.010032 |
| 5 1 1 1 | 4 3 1 3 | 4 13 | (-) 436 | -0.003433 |
| 5 1 1 1 | 5 3 1 3 | 5 13 | (-) 437 | -0.003942 |
| 5 1 1 1 | 6 3 1 3 | 6 13 | (-) 438 | -0.003433 |
| 5 1 1 1 | 1 3 2 3 | 7 13 | (-) 439 | -0.003942 |
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.013537 |
| 5 1 1 1 | 3 3 3 3 | 15 13 | (+) 447 | 0.005727 |
| 5 1 1 1 | 3 4 1 3 | 3 14 | (-) 471 | 0.007582 |
| 5 1 1 1 | 5 4 1 3 | 5 14 | (-) 473 | 0.007582 |
| 5 1 1 1 | 1 4 3 3 | 13 14 | (-) 481 | -0.003568 |
| 5 1 1 1 | 2 4 3 3 | 14 14 | (-) 482 | 0.004751 |
| 5 1 1 1 | 3 4 3 3 | 15 14 | (+) 483 | 0.002810 |
| 5 1 1 1 | 3 4 3 3 | 15 14 | (-) 483 | -0.003695 |
| 5 1 1 1 | 2 5 1 3 | 2 15 | (-) 506 | 0.002826 |
| 5 1 1 1 | 4 5 1 3 | 4 15 | (-) 508 | 0.002826 |
| 5 1 1 1 | 6 5 2 3 | 12 15 | (-) 516 | 0.013672 |
| 5 1 1 1 | 6 5 3 3 | 18 15 | (-) 522 | 0.003307 |
| 6 1 2 1 | 2 2 1 2 | 20 7 | (-) 236 | -0.007452 |
| 6 1 2 1 | 1 3 1 2 | 19 8 | (-) 271 | -0.003066 |
| 6 1 2 1 | 2 3 1 3 | 20 13 | (+) 452 | 0.003703 |
| 6 1 2 1 | 2 3 1 3 | 20 13 | (-) 452 | -0.005602 |
| 6 1 2 1 | 1 4 1 3 | 19 14 | (+) 487 | -0.006807 |
| 6 1 2 1 | 1 4 1 3 | 19 14 | (-) 487 | 0.008124 |
| 6 1 2 1 | 2 5 1 3 | 20 15 | (-) 524 | 0.003307 |
| 7 1 3 1 | 1 2 1 2 | 21 7 | (-) 237 | 0.003676 |
| 7 1 3 1 | 1 3 1 3 | 21 13 | (-) 453 | -0.003507 |
| 7 1 3 1 | 2 3 1 3 | 22 13 | (+) 454 | 0.003703 |
| 7 1 3 1 | 2 3 1 3 | 22 13 | (-) 454 | -0.005602 |
| 7 1 3 1 | 1 4 1 3 | 21 14 | (+) 489 | -0.006807 |
| 7 1 3 1 | 1 4 1 3 | 21 14 | (-) 489 | 0.008124 |
| 1 1 5 1 | 5 2 1 2 | 27 7 | (+) 243 | 0.003676 |
| 1 1 5 1 | 5 2 1 2 | 27 7 | (-) 243 | -0.006702 |
| 1 1 5 1 | 2 2 2 2 | 29 7 | (+) 245 | 0.003676 |
| 1 1 5 1 | 2 2 2 2 | 29 7 | (-) 245 | -0.006702 |
| 1 1 5 1 | 4 2 2 3 | 31 12 | (+) 427 | 0.002839 |
| 1 1 5 1 | 4 2 2 3 | 31 12 | (-) 427 | 0.003875 |
| 1 1 5 1 | 5 2 2 3 | 32 12 | (+) 428 | 0.003747 |
| 1 1 5 1 | 1 3 1 3 | 23 13 | (-) 455 | -0.003507 |
| 1 1 5 1 | 2 3 2 3 | 29 13 | (-) 461 | 0.004451 |
| 1 1 5 1 | 3 3 2 3 | 30 13 | (+) 462 | 0.002880 |
| 1 1 5 1 | 2 4 2 3 | 29 14 | (-) 497 | -0.003359 |
| 3 1 7 1 | 1 2 1 3 | 35 12 | (-) 431 | 0.004749 |
| 3 1 7 1 | 2 2 1 3 | 36 12 | (-) 432 | 0.011658 |
| 3 1 7 1 | 1 3 1 3 | 35 13 | (-) 467 | -0.003019 |
| 3 1 7 1 | 2 3 1 3 | 36 13 | (-) 468 | -0.003114 |
| 5 2 1 2 | 4 2 2 1 | 10 17 | (-) 586 | 0.010071 |
| 5 2 1 2 | 5 2 3 1 | 17 17 | (+) 593 | -0.003133 |
| 6 2 2 2 | 1 2 1 1 | 19 17 | (+) 595 | -0.003133 |
| 1 3 5 3 | 3 1 2 1 | 30 18 | (+) 642 | -0.005849 |
| 1 3 5 3 | 3 1 2 1 | 30 18 | (-) 642 | -0.007710 |
| 1 3 5 3 | 3 2 2 1 | 30 19 | (+) 678 | 0.003195 |
| 5 5 1 5 | 1 1 2 1 | 7 20 | (-) 691 | 0.005437 |
| 5 5 1 5 | 5 3 1 1 | 5 22 | (-) 761 | 0.005437 |
| 6 5 2 5 | 2 2 1 2 | 20 27 | (-) 956 | -0.003737 |
| 6 5 2 5 | 1 3 1 2 | 19 28 | (+) 991 | 0.003933 |
| 6 5 2 5 | 2 3 1 2 | 20 28 | (-) 992 | 0.005063 |
| 7 5 3 5 | 1 2 1 2 | 21 27 | (-) 957 | -0.004776 |
| 1 5 5 5 | 1 1 2 1 | 28 20 | (+) 712 | -0.005849 |
| 1 5 5 5 | 1 1 2 1 | 28 20 | (-) 712 | -0.007710 |
| 1 5 5 5 | 1 2 2 1 | 28 21 | (+) 748 | 0.003195 |
| 3 5 7 5 | 1 2 1 2 | 35 27 | (-) 971 | -0.005151 |
| 5 6 1 6 | 3 1 3 1 | 15 32 | (+) 1131 | -0.002840 |
| 5 6 1 6 | 3 1 3 1 | 15 32 | (-) 1131 | -0.003450 |
| 5 6 1 6 | 4 1 3 1 | 16 32 | (+) 1132 | -0.007664 |
| 5 6 1 6 | 4 1 3 1 | 16 32 | (-) 1132 | -0.009839 |
| 5 6 1 6 | 5 1 3 1 | 17 32 | (-) 1133 | -0.002873 |
| 5 6 1 6 | 4 2 3 1 | 16 33 | (+) 1168 | 0.003759 |
| 1 6 5 6 | 3 1 2 1 | 30 32 | (-) 1146 | -0.007102 |
| 1 6 5 6 | 2 2 2 1 | 29 33 | (-) 1181 | 0.007331 |
| 5 7 1 7 | 1 1 3 1 | 13 34 | (+) 1201 | -0.002840 |
| 5 7 1 7 | 1 1 3 1 | 13 34 | (-) 1201 | -0.003450 |
| 5 7 1 7 | 2 1 3 1 | 14 34 | (+) 1202 | -0.007664 |
| 5 7 1 7 | 2 1 3 1 | 14 34 | (-) 1202 | -0.009839 |
| 5 7 1 7 | 3 1 3 1 | 15 34 | (-) 1203 | -0.002873 |
| 5 7 1 7 | 2 2 3 1 | 14 35 | (+) 1238 | 0.003759 |
| 1 7 5 7 | 1 1 2 1 | 28 34 | (-) 1216 | -0.007102 |
| 1 7 5 7 | 5 2 1 1 | 27 35 | (-) 1251 | 0.007331 |
| 5 2 2 1 | 4 2 1 3 | 10 6 | (-) 1385 | -0.002996 |
| 5 2 2 1 | 6 2 1 3 | 12 6 | (-) 1387 | 0.002996 |
| 2 2 5 1 | 2 1 2 3 | 17 5 | (-) 1369 | -0.007380 |
| 1 2 6 1 | 3 2 1 3 | 20 6 | (-) 1395 | 0.003068 |
| 4 2 7 1 | 1 2 1 3 | 23 6 | (-) 1398 | 0.003068 |
| 6 1 1 2 | 2 1 2 1 | 4 7 | (+) 1402 | -0.003649 |
| 6 1 1 2 | 2 1 2 1 | 4 7 | (-) 1402 | -0.003483 |
| 6 1 1 2 | 1 1 3 1 | 5 7 | (-) 1403 | 0.008035 |
| 6 1 1 2 | 1 2 3 1 | 5 8 | (+) 1426 | 0.006082 |
| 6 1 1 2 | 2 5 3 1 | 6 11 | (+) 1496 | 0.003187 |
| 2 1 5 2 | 1 1 2 1 | 16 7 | (-) 1414 | -0.003620 |
| 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | -0.012009 |
| 1 1 6 2 | 1 1 1 1 | 18 7 | (-) 1416 | 0.003182 |
| 2 6 5 5 | 2 2 2 2 | 17 16 | (+) 1622 | 0.005155 |
| 6 5 1 6 | 2 5 3 1 | 6 21 | (-) 1726 | 0.002759 |
| 2 5 5 6 | 2 1 2 1 | 17 17 | (+) 1645 | -0.003505 |
| 2 5 5 6 | 2 1 2 1 | 17 17 | (-) 1645 | 0.003627 |
| 6 8 1 7 | 2 1 3 1 | 6 23 | (-) 1772 | -0.002759 |
| 8 3 2 1 | 1 2 1 3 | 7 6 | (-) 1911 | 0.002996 |
| 5 3 3 1 | 4 2 1 3 | 11 6 | (-) 1915 | 0.002996 |
| 3 3 5 1 | 2 2 2 3 | 17 6 | (-) 1921 | 0.003068 |
| 4 3 6 1 | 1 1 1 3 | 18 5 | (-) 1899 | -0.007380 |
| 1 3 7 1 | 3 2 1 3 | 21 6 | (-) 1925 | -0.003068 |
| 7 1 1 3 | 2 1 2 1 | 4 8 | (+) 1954 | -0.003649 |
| 7 1 1 3 | 2 1 2 1 | 4 8 | (-) 1954 | -0.003483 |
| 7 1 1 3 | 1 1 3 1 | 5 8 | (-) 1955 | 0.008035 |
| 7 1 1 3 | 1 2 3 1 | 5 9 | (+) 1978 | 0.006082 |
| 7 1 1 3 | 2 5 3 1 | 6 12 | (+) 2048 | 0.003187 |
| 3 1 5 3 | 1 1 2 1 | 16 8 | (-) 1966 | -0.003620 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.012009 |
| 1 1 7 3 | 1 1 1 1 | 19 8 | (-) 1969 | 0.003182 |
| 4 7 6 5 | 1 2 1 2 | 18 16 | (+) 2152 | 0.005155 |
| 4 8 6 6 | 1 1 1 1 | 18 17 | (+) 2175 | -0.003505 |
| 4 8 6 6 | 1 1 1 1 | 18 17 | (-) 2175 | 0.003627 |
| 7 5 1 7 | 2 1 3 1 | 6 18 | (-) 2186 | -0.002759 |
| 7 5 1 7 | 2 5 3 1 | 6 22 | (-) 2278 | -0.002759 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.199526
Printed all double excitations greater than 0.002752
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.333147
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2551086629 6.9418598407
2 0.6800597185 18.5053662853
3 1.2135424856 33.0221708321
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.854688891717700
@@ 6 2 -198.429737836108558
@@ 6 3 -197.896255068943105
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.0983 %
Double Excitation Contribution : 21.9017 %
||T1||/||T2|| : 1.8883
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.880472 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.442304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.176746
Printed all double excitations greater than 0.093598
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.9142 %
Double Excitation Contribution : 82.0858 %
||T1||/||T2|| : 0.4672
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | -0.412511 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.879816 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.084650
Printed all double excitations greater than 0.181202
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.0222 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2240 %
Double Excitation Contribution : 98.7760 %
||T1||/||T2|| : 0.1113
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 19 | | 0.088399 |
| 5 2 | 1 1 | 7 | | -0.049420 |
| 5 2 | 2 1 | 8 | | -0.023140 |
| 5 2 | 3 1 | 9 | | -0.029108 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.660928 |
| 6 1 1 1 | 2 1 3 3 | 6 11 | 1064 | 0.725478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.022127
Printed all double excitations greater than 0.198772
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= 1.213542
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.255634 6.956165
2 0.683628 18.602473
3 1.216303 33.097301
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= 1.216303
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.255623 6.955850
2 0.683547 18.600264
3 1.216241 33.095606
Converged root to diff. 0.000062 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -197.893556370088731
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.3964 %
Double Excitation Contribution : 21.6036 %
||T1||/||T2|| : 1.9050
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.882161 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.438979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.177084
Printed all double excitations greater than 0.092959
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.6003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.8032 %
Double Excitation Contribution : 82.1968 %
||T1||/||T2|| : 0.4654
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | -0.411054 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.880172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.084388
Printed all double excitations greater than 0.181325
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.0956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2373 %
Double Excitation Contribution : 98.7627 %
||T1||/||T2|| : 0.1119
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 19 | | 0.089008 |
| 5 2 | 1 1 | 7 | | -0.049672 |
| 5 2 | 2 1 | 8 | | -0.022960 |
| 5 2 | 3 1 | 9 | | -0.029184 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.661482 |
| 6 1 1 1 | 2 1 3 3 | 6 11 | 1064 | 0.724816 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.022247
Printed all double excitations greater than 0.198759
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= 0.683547
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.257697 7.012304
2 0.696936 18.964600
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= 0.696936
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.257649 7.010982
2 0.696643 18.956608
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= 0.696643
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.257650 7.011010
2 0.696649 18.956787
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 -198.413148414034254
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.4681 %
Double Excitation Contribution : 20.5319 %
||T1||/||T2|| : 1.9674
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.888203 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.426816 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.178290
Printed all double excitations greater than 0.090624
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.3643 %
Double Excitation Contribution : 82.6357 %
||T1||/||T2|| : 0.4584
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | -0.405276 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.881716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.083341
Printed all double excitations greater than 0.181808
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.257650
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.259091 7.050232
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.259091
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.259087 7.050116
Converged root to diff. 0.000004 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -198.850710535694958
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.1470 %
Double Excitation Contribution : 19.8530 %
||T1||/||T2|| : 2.0092
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.892008 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.418936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.179050
Printed all double excitations greater than 0.089113
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.356271
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2385991528 6.4926132187
2 0.5907659558 16.0755594014
3 1.2313123336 33.5057129921
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.871198401801706
@@ 6 2 -198.519031598790917
@@ 6 3 -197.878485220987045
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4926 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5573 %
Double Excitation Contribution (+/-): 0.1106 % / 4.3321 %
||T1||/||T2|| : 4.6378
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.972841 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.194450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.195507
Printed all double excitations greater than 0.042155
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.1734 %
Double Excitation Contribution (+/-): 1.0643 % / 64.7623 %
||T1||/||T2|| : 0.7205
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 19 | | 0.143925 |
| 5 2 | 1 1 | 7 | | -0.560714 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.784420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.116916
Printed all double excitations greater than 0.162267
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.5057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.0713 %
Double Excitation Contribution (+/-): 0.6832 % / 95.2455 %
||T1||/||T2|| : 0.2060
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 18 | | -0.044391 |
| 1 6 | 2 1 | 19 | | 0.160464 |
| 5 2 | 1 1 | 7 | | -0.050575 |
| 5 2 | 2 1 | 8 | | -0.065637 |
| 5 2 | 3 1 | 9 | | -0.061510 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 3 | 11 5 | (-) 155 | -0.576643 |
| 6 1 1 1 | 2 1 3 3 | 6 11 | (-) 1064 | -0.770775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.040355
Printed all double excitations greater than 0.195886
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= 1.231312
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238953 6.502248
2 0.594958 16.189628
3 1.234346 33.588260
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= 1.234346
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238949 6.502137
2 0.594862 16.187024
3 1.234278 33.586410
Converged root to diff. 0.000068 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -197.875519661534526
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6442 %
Double Excitation Contribution (+/-): 0.1107 % / 4.2451 %
||T1||/||T2|| : 4.6859
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.973291 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.192243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.195596
Printed all double excitations greater than 0.041741
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.0204 %
Double Excitation Contribution (+/-): 1.0705 % / 64.9091 %
||T1||/||T2|| : 0.7181
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 19 | | 0.144746 |
| 5 2 | 1 1 | 7 | | -0.559008 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.785060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.116654
Printed all double excitations greater than 0.162456
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.5864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.1295 %
Double Excitation Contribution (+/-): 0.6877 % / 95.1828 %
||T1||/||T2|| : 0.2075
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 18 | | -0.044495 |
| 1 6 | 2 1 | 19 | | 0.162335 |
| 5 2 | 1 1 | 7 | | -0.050768 |
| 5 2 | 2 1 | 8 | | -0.065132 |
| 5 2 | 3 1 | 9 | | -0.061513 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 3 | 11 5 | (-) 155 | -0.579233 |
| 6 1 1 1 | 2 1 3 3 | 6 11 | (-) 1064 | -0.768301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.040643
Printed all double excitations greater than 0.195827
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= 0.594862
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240557 6.545895
2 0.612340 16.662631
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= 0.612340
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240519 6.544853
2 0.611934 16.651583
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= 0.611934
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240519 6.544866
2 0.611944 16.651835
Converged root to diff. -0.000009 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.497853875329866
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9771 %
Double Excitation Contribution (+/-): 0.1116 % / 3.9113 %
||T1||/||T2|| : 4.8845
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.975010 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.183533 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.195936
Printed all double excitations greater than 0.040114
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6518 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.3073 %
Double Excitation Contribution (+/-): 1.0940 % / 65.5986 %
||T1||/||T2|| : 0.7067
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 19 | | 0.148124 |
| 5 2 | 1 1 | 7 | | -0.551174 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.788277 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.115425
Printed all double excitations greater than 0.163331
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.240519
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.241322 6.566700
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.241322
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.241322 6.566711
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 -198.868475376540999
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1187 %
Double Excitation Contribution (+/-): 0.1119 % / 3.7694 %
||T1||/||T2|| : 4.9764
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.975740 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.179706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.196080
Printed all double excitations greater than 0.039402
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.333147
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2551086629 6.9418598407
2 0.6800597185 18.5053662853
3 1.2135424856 33.0221708321
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.854688891717700
@@ 7 2 -198.429737836108558
@@ 7 3 -197.896255068943105
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.0983 %
Double Excitation Contribution : 21.9017 %
||T1||/||T2|| : 1.8883
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.880472 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.442304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.176746
Printed all double excitations greater than 0.093598
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.9142 %
Double Excitation Contribution : 82.0858 %
||T1||/||T2|| : 0.4672
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | -0.412511 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.879816 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.084650
Printed all double excitations greater than 0.181202
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.0222 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2240 %
Double Excitation Contribution : 98.7760 %
||T1||/||T2|| : 0.1113
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 20 | | 0.088399 |
| 5 3 | 1 1 | 8 | | -0.049420 |
| 5 3 | 2 1 | 9 | | -0.023140 |
| 5 3 | 3 1 | 10 | | -0.029108 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.660928 |
| 4 1 6 1 | 1 2 1 3 | 18 12 | 1398 | 0.725478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.022127
Printed all double excitations greater than 0.198772
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= 1.213542
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.255634 6.956165
2 0.683628 18.602473
3 1.216303 33.097301
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= 1.216303
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.255623 6.955850
2 0.683547 18.600264
3 1.216241 33.095606
Converged root to diff. 0.000062 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -197.893556370088731
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.3964 %
Double Excitation Contribution : 21.6036 %
||T1||/||T2|| : 1.9050
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.882161 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.438979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.177084
Printed all double excitations greater than 0.092959
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.6003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.8032 %
Double Excitation Contribution : 82.1968 %
||T1||/||T2|| : 0.4654
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | -0.411054 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.880172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.084388
Printed all double excitations greater than 0.181325
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.0956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2373 %
Double Excitation Contribution : 98.7627 %
||T1||/||T2|| : 0.1119
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 20 | | 0.089008 |
| 5 3 | 1 1 | 8 | | -0.049672 |
| 5 3 | 2 1 | 9 | | -0.022960 |
| 5 3 | 3 1 | 10 | | -0.029184 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.661482 |
| 4 1 6 1 | 1 2 1 3 | 18 12 | 1398 | 0.724816 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.022247
Printed all double excitations greater than 0.198759
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= 0.683547
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.257697 7.012304
2 0.696936 18.964600
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= 0.696936
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.257649 7.010982
2 0.696643 18.956608
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= 0.696643
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.257650 7.011010
2 0.696649 18.956787
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 -198.413148414034254
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.4681 %
Double Excitation Contribution : 20.5319 %
||T1||/||T2|| : 1.9674
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.888203 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.426816 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.178290
Printed all double excitations greater than 0.090624
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.3643 %
Double Excitation Contribution : 82.6357 %
||T1||/||T2|| : 0.4584
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | -0.405276 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.881716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.083341
Printed all double excitations greater than 0.181808
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.257650
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.259091 7.050232
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.259091
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.259087 7.050116
Converged root to diff. 0.000004 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -198.850710535694958
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.1470 %
Double Excitation Contribution : 19.8530 %
||T1||/||T2|| : 2.0092
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.892008 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.418936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.179050
Printed all double excitations greater than 0.089113
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.356271
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2385991528 6.4926132187
2 0.5907659558 16.0755594014
3 1.2313123336 33.5057129921
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.871198401801706
@@ 7 2 -198.519031598790917
@@ 7 3 -197.878485220987045
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4926 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5573 %
Double Excitation Contribution (+/-): 0.1106 % / 4.3321 %
||T1||/||T2|| : 4.6378
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.972841 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.194450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.195507
Printed all double excitations greater than 0.042155
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.1734 %
Double Excitation Contribution (+/-): 1.0643 % / 64.7623 %
||T1||/||T2|| : 0.7205
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 20 | | 0.143925 |
| 5 3 | 1 1 | 8 | | -0.560714 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.784420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.116916
Printed all double excitations greater than 0.162267
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.5057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.0713 %
Double Excitation Contribution (+/-): 0.6832 % / 95.2455 %
||T1||/||T2|| : 0.2060
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 19 | | -0.044391 |
| 1 7 | 2 1 | 20 | | 0.160464 |
| 5 3 | 1 1 | 8 | | -0.050575 |
| 5 3 | 2 1 | 9 | | -0.065637 |
| 5 3 | 3 1 | 10 | | -0.061510 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 1 2 3 | 12 5 | (-) 156 | -0.576643 |
| 4 1 6 1 | 1 2 1 3 | 18 12 | (-) 1398 | -0.770775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.040355
Printed all double excitations greater than 0.195886
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= 1.231312
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238953 6.502248
2 0.594958 16.189628
3 1.234346 33.588260
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= 1.234346
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238949 6.502137
2 0.594862 16.187024
3 1.234278 33.586410
Converged root to diff. 0.000068 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -197.875519661534526
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6442 %
Double Excitation Contribution (+/-): 0.1107 % / 4.2451 %
||T1||/||T2|| : 4.6859
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.973291 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.192243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.195596
Printed all double excitations greater than 0.041741
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.0204 %
Double Excitation Contribution (+/-): 1.0705 % / 64.9091 %
||T1||/||T2|| : 0.7181
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 20 | | 0.144746 |
| 5 3 | 1 1 | 8 | | -0.559008 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.785060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.116654
Printed all double excitations greater than 0.162456
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.5864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.1295 %
Double Excitation Contribution (+/-): 0.6877 % / 95.1828 %
||T1||/||T2|| : 0.2075
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 19 | | -0.044495 |
| 1 7 | 2 1 | 20 | | 0.162335 |
| 5 3 | 1 1 | 8 | | -0.050768 |
| 5 3 | 2 1 | 9 | | -0.065132 |
| 5 3 | 3 1 | 10 | | -0.061513 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 1 2 3 | 12 5 | (-) 156 | -0.579233 |
| 4 1 6 1 | 1 2 1 3 | 18 12 | (-) 1398 | -0.768301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.040643
Printed all double excitations greater than 0.195827
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= 0.594862
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240557 6.545895
2 0.612340 16.662631
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= 0.612340
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240519 6.544853
2 0.611934 16.651583
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= 0.611934
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240519 6.544866
2 0.611944 16.651835
Converged root to diff. -0.000009 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.497853875329895
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9771 %
Double Excitation Contribution (+/-): 0.1116 % / 3.9113 %
||T1||/||T2|| : 4.8845
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.975010 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.183533 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.195936
Printed all double excitations greater than 0.040114
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6518 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.3073 %
Double Excitation Contribution (+/-): 1.0940 % / 65.5986 %
||T1||/||T2|| : 0.7067
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 20 | | 0.148124 |
| 5 3 | 1 1 | 8 | | -0.551174 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.788277 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.115425
Printed all double excitations greater than 0.163331
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.240519
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.241322 6.566700
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.241322
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.241322 6.566711
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 -198.868475376540999
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1187 %
Double Excitation Contribution (+/-): 0.1119 % / 3.7694 %
||T1||/||T2|| : 4.9764
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.975740 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.179706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.196080
Printed all double excitations greater than 0.039402
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1994
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.395011
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3579805155 9.7411453468
2 0.6919870896 18.8299265622
3 1.3920670774 37.8800720882
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.751817039096153
@@ 8 2 -198.417810465036638
@@ 8 3 -197.717730477226439
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0296 %
Double Excitation Contribution : 99.9704 %
||T1||/||T2|| : 0.0172
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.008776 |
| 2 7 | 2 1 | 13 | | 0.003569 |
| 3 6 | 1 1 | 10 | | -0.008776 |
| 3 6 | 2 1 | 11 | | -0.003569 |
| 6 3 | 1 1 | 6 | | -0.006781 |
| 6 3 | 2 1 | 7 | | -0.003501 |
| 7 2 | 1 1 | 4 | | 0.006781 |
| 7 2 | 2 1 | 5 | | 0.003501 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.702860 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.702860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.003441
Printed all double excitations greater than 0.199970
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8299 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0601 %
Double Excitation Contribution : 99.9399 %
||T1||/||T2|| : 0.0245
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | -0.012940 |
| 3 6 | 1 1 | 10 | | -0.012940 |
| 6 3 | 1 1 | 6 | | -0.009733 |
| 7 2 | 1 1 | 4 | | -0.009733 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.697748 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.697748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.004904
Printed all double excitations greater than 0.199940
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.8801 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3431 %
Double Excitation Contribution : 4.6569 %
||T1||/||T2|| : 4.5248
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | -0.681729 |
| 3 6 | 1 1 | 10 | | 0.681723 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.104647 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | -0.104648 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | -0.054326 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | 0.054326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.195288
Printed all double excitations greater than 0.043160
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= 1.392067
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.358053 9.743127
2 0.692227 18.836461
3 1.392063 37.879960
Converged root to diff. 0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -197.717734600818432
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0296 %
Double Excitation Contribution : 99.9704 %
||T1||/||T2|| : 0.0172
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.008778 |
| 2 7 | 2 1 | 13 | | 0.003569 |
| 3 6 | 1 1 | 10 | | -0.008778 |
| 3 6 | 2 1 | 11 | | -0.003569 |
| 6 3 | 1 1 | 6 | | -0.006781 |
| 6 3 | 2 1 | 7 | | -0.003501 |
| 7 2 | 1 1 | 4 | | 0.006781 |
| 7 2 | 2 1 | 5 | | 0.003501 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.702859 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.702859 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.003441
Printed all double excitations greater than 0.199970
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8365 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0601 %
Double Excitation Contribution : 99.9399 %
||T1||/||T2|| : 0.0245
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | -0.012940 |
| 3 6 | 1 1 | 10 | | -0.012940 |
| 6 3 | 1 1 | 6 | | -0.009739 |
| 7 2 | 1 1 | 4 | | -0.009739 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.697741 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.697741 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.004904
Printed all double excitations greater than 0.199940
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.8800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3431 %
Double Excitation Contribution : 4.6569 %
||T1||/||T2|| : 4.5248
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | -0.681729 |
| 3 6 | 1 1 | 10 | | 0.681723 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.104647 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | -0.104648 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | -0.054326 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | 0.054326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.195288
Printed all double excitations greater than 0.043160
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= 0.692227
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.373050 10.151217
2 0.737401 20.065689
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= 0.737401
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.372202 10.128130
2 0.735050 20.001718
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= 0.735050
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.372246 10.129341
2 0.735174 20.005102
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= 0.735174
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.372244 10.129277
2 0.735167 20.004923
Converged root to diff. 0.000007 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.374630149159714
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0311 %
Double Excitation Contribution : 99.9689 %
||T1||/||T2|| : 0.0176
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.009101 |
| 2 7 | 2 1 | 13 | | 0.003573 |
| 3 6 | 1 1 | 10 | | -0.009101 |
| 3 6 | 2 1 | 11 | | -0.003573 |
| 6 3 | 1 1 | 6 | | -0.006901 |
| 7 2 | 1 1 | 4 | | 0.006901 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.702875 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.702875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.003527
Printed all double excitations greater than 0.199969
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0761 %
Double Excitation Contribution : 99.9239 %
||T1||/||T2|| : 0.0276
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | -0.015019 |
| 3 6 | 1 1 | 10 | | -0.015019 |
| 6 3 | 1 1 | 6 | | -0.010744 |
| 7 2 | 1 1 | 4 | | -0.010744 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.696131 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.696131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.005518
Printed all double excitations greater than 0.199924
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.372244
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.378677 10.304333
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.378677
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.378570 10.301419
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.378570
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.378572 10.301468
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 -198.731225565879043
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0317 %
Double Excitation Contribution : 99.9683 %
||T1||/||T2|| : 0.0178
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.009219 |
| 2 7 | 2 1 | 13 | | 0.003577 |
| 3 6 | 1 1 | 10 | | -0.009219 |
| 3 6 | 2 1 | 11 | | -0.003577 |
| 6 3 | 1 1 | 6 | | -0.006956 |
| 7 2 | 1 1 | 4 | | 0.006956 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.702880 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.702880 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.003561
Printed all double excitations greater than 0.199968
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3975
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.352031
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3623418747 9.8598239681
2 0.5993246511 16.3084533467
3 1.3487259762 36.7007007316
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.747455679879891
@@ 8 2 -198.510472903523777
@@ 8 3 -197.761071578418580
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1190 %
Double Excitation Contribution (+/-): 0.0456 % / 99.8354 %
||T1||/||T2|| : 0.0345
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.017591 |
| 2 7 | 2 1 | 13 | | 0.007279 |
| 3 6 | 1 1 | 10 | | 0.017591 |
| 3 6 | 2 1 | 11 | | 0.007279 |
| 6 3 | 1 1 | 6 | | -0.013520 |
| 6 3 | 2 1 | 7 | | -0.007044 |
| 7 2 | 1 1 | 4 | | -0.013520 |
| 7 2 | 2 1 | 5 | | -0.007044 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.702390 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.702390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.006899
Printed all double excitations greater than 0.199881
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1972 %
Double Excitation Contribution (+/-): 0.0680 % / 99.7347 %
||T1||/||T2|| : 0.0445
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.022887 |
| 2 7 | 2 1 | 13 | | 0.009142 |
| 3 6 | 1 1 | 10 | | -0.022887 |
| 3 6 | 2 1 | 11 | | -0.009142 |
| 6 3 | 1 1 | 6 | | 0.017845 |
| 7 2 | 1 1 | 4 | | -0.017845 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.697301 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.697301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.008883
Printed all double excitations greater than 0.199803
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.7007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5560 %
Double Excitation Contribution (+/-): 0.3964 % / 1.0476 %
||T1||/||T2|| : 8.2616
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.682377 |
| 3 6 | 1 1 | 10 | | 0.682377 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.048359 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.048359 |
| 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.034568 |
| 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.034568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.198551
Printed all double excitations greater than 0.024033
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= 1.348726
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.362421 9.861982
2 0.599599 16.315911
3 1.348720 36.700526
Converged root to diff. 0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -197.761077984106635
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1190 %
Double Excitation Contribution (+/-): 0.0456 % / 99.8354 %
||T1||/||T2|| : 0.0345
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.017595 |
| 2 7 | 2 1 | 13 | | 0.007279 |
| 3 6 | 1 1 | 10 | | 0.017595 |
| 3 6 | 2 1 | 11 | | 0.007279 |
| 6 3 | 1 1 | 6 | | -0.013519 |
| 6 3 | 2 1 | 7 | | -0.007044 |
| 7 2 | 1 1 | 4 | | -0.013519 |
| 7 2 | 2 1 | 5 | | -0.007044 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.702390 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.702390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.006899
Printed all double excitations greater than 0.199881
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3159 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1974 %
Double Excitation Contribution (+/-): 0.0680 % / 99.7345 %
||T1||/||T2|| : 0.0445
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.022897 |
| 2 7 | 2 1 | 13 | | 0.009145 |
| 3 6 | 1 1 | 10 | | -0.022897 |
| 3 6 | 2 1 | 11 | | -0.009145 |
| 6 3 | 1 1 | 6 | | 0.017854 |
| 7 2 | 1 1 | 4 | | -0.017854 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.697292 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.697292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.008886
Printed all double excitations greater than 0.199802
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.7005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5560 %
Double Excitation Contribution (+/-): 0.3964 % / 1.0476 %
||T1||/||T2|| : 8.2616
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.682377 |
| 3 6 | 1 1 | 10 | | 0.682377 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.048359 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.048359 |
| 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.034568 |
| 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.034568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.198551
Printed all double excitations greater than 0.024033
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= 0.599599
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.377917 10.283651
2 0.648164 17.637446
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= 0.648164
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.377041 10.259813
2 0.645657 17.569234
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= 0.645657
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.377087 10.261051
2 0.645789 17.572801
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= 0.645789
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.377084 10.260986
2 0.645782 17.572614
Converged root to diff. 0.000007 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.464015834635319
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1250 %
Double Excitation Contribution (+/-): 0.0449 % / 99.8300 %
||T1||/||T2|| : 0.0354
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.018236 |
| 2 7 | 2 1 | 13 | | 0.007293 |
| 3 6 | 1 1 | 10 | | 0.018236 |
| 3 6 | 2 1 | 11 | | 0.007293 |
| 6 3 | 1 1 | 6 | | -0.013769 |
| 7 2 | 1 1 | 4 | | -0.013769 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.702392 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.702392 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.007072
Printed all double excitations greater than 0.199875
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2532 %
Double Excitation Contribution (+/-): 0.0681 % / 99.6786 %
||T1||/||T2|| : 0.0504
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.026886 |
| 3 6 | 1 1 | 10 | | -0.026886 |
| 6 3 | 1 1 | 6 | | 0.019854 |
| 7 2 | 1 1 | 4 | | -0.019854 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.695441 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.695441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.010065
Printed all double excitations greater than 0.199747
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.377084
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.381739 10.387650
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.381739
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.381662 10.385558
Converged root to diff. 0.000077 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -198.728135314719765
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1267 %
Double Excitation Contribution (+/-): 0.0448 % / 99.8285 %
||T1||/||T2|| : 0.0356
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.018400 |
| 2 7 | 2 1 | 13 | | 0.007302 |
| 3 6 | 1 1 | 10 | | 0.018400 |
| 3 6 | 2 1 | 11 | | 0.007302 |
| 6 3 | 1 1 | 6 | | -0.013853 |
| 7 2 | 1 1 | 4 | | -0.013853 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.702392 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.702392 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.007120
Printed all double excitations greater than 0.199873
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -198.6844880677
Total MP2 energy: -199.0923116319
Total CC2 energy: -199.0980352253
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 1.0034200 | 27.30445 | 220225.238 | 91.14 |
| ^1Ag | 2 | 1.4946562 | 40.67166 | 328039.120 | 6.72 |
| ^1Ag | 3 | 1.4968805 | 40.73219 | 328527.282 | 10.13 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.9071055 | 24.68360 | 199086.645 | 98.91 |
| ^3Ag | 2 | 1.3769075 | 37.46756 | 302196.256 | 99.61 |
| ^3Ag | 3 | 1.4555392 | 39.60724 | 319453.937 | 99.21 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.1697601 | 4.61941 | 37258.031 | 95.78 |
| ^1B3u | 2 | 1.4089970 | 38.34076 | 309239.105 | 93.57 |
| ^1B3u | 3 | 1.6103291 | 43.81928 | 353426.380 | 96.16 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.1206363 | 3.28268 | 26476.599 | 98.89 |
| ^3B3u | 2 | 1.3788556 | 37.52057 | 302623.822 | 98.02 |
| ^3B3u | 3 | 1.5881904 | 43.21686 | 348567.503 | 98.98 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.1697601 | 4.61941 | 37258.031 | 95.78 |
| ^1B2u | 2 | 1.4089970 | 38.34076 | 309239.105 | 93.57 |
| ^1B2u | 3 | 1.6103291 | 43.81928 | 353426.380 | 96.16 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.1206363 | 3.28268 | 26476.599 | 98.89 |
| ^3B2u | 2 | 1.3788556 | 37.52057 | 302623.822 | 98.02 |
| ^3B2u | 3 | 1.5881904 | 43.21686 | 348567.503 | 98.98 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.4946561 | 40.67166 | 328039.101 | 3.48 |
| ^1B1g | 2 | 1.5046424 | 40.94340 | 330230.842 | 95.81 |
| ^1B1g | 3 | 1.5134890 | 41.18413 | 332172.432 | 94.03 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.4555395 | 39.60724 | 319453.991 | 99.21 |
| ^3B1g | 2 | 1.4938662 | 40.65017 | 327865.724 | 31.15 |
| ^3B1g | 3 | 1.5049592 | 40.95202 | 330300.372 | 96.28 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.5905432 | 16.06950 | 129609.260 | 97.14 |
| ^1B1u | 2 | 1.2189670 | 33.16978 | 267532.335 | 88.83 |
| ^1B1u | 3 | 1.3888898 | 37.79361 | 304826.069 | 95.34 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.2497499 | 6.79604 | 54813.776 | 99.61 |
| ^3B1u | 2 | 1.1254758 | 30.62575 | 247013.375 | 98.87 |
| ^3B1u | 3 | 1.2881758 | 35.05305 | 282721.907 | 98.95 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2934519 | 7.98523 | 64405.255 | 94.38 |
| ^1B2g | 2 | 1.5103617 | 41.09903 | 331486.064 | 67.82 |
| ^1B2g | 3 | 1.5562573 | 42.34792 | 341559.003 | 72.92 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2568592 | 6.98949 | 56374.081 | 98.69 |
| ^3B2g | 2 | 1.4714200 | 40.03938 | 322939.361 | 95.59 |
| ^3B2g | 3 | 1.5337609 | 41.73576 | 336621.611 | 73.92 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2934519 | 7.98523 | 64405.255 | 94.38 |
| ^1B3g | 2 | 1.5103617 | 41.09903 | 331486.064 | 67.82 |
| ^1B3g | 3 | 1.5562573 | 42.34792 | 341559.003 | 72.92 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2568592 | 6.98949 | 56374.081 | 98.69 |
| ^3B3g | 2 | 1.4714200 | 40.03938 | 322939.361 | 95.59 |
| ^3B3g | 3 | 1.5337609 | 41.73576 | 336621.611 | 73.92 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 1.3818244 | 37.60135 | 303275.395 | 95.64 |
| ^1Au | 2 | 1.3888902 | 37.79363 | 304826.168 | 95.34 |
| ^1Au | 3 | 1.6337518 | 44.45665 | 358567.061 | 3.05 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 1.3442235 | 36.57818 | 295022.944 | 98.52 |
| ^3Au | 2 | 1.3820494 | 37.60748 | 303324.789 | 98.11 |
| ^3Au | 3 | 1.6320869 | 44.41134 | 358201.664 | 23.94 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.0946151987
2 ^1Ag -197.6033790055
3 ^1Ag -197.6011547745
1 ^3Ag -198.1909297172
2 ^3Ag -197.7211277566
3 ^3Ag -197.6424959781
1 ^1B3u -198.9282751435
2 ^1B3u -197.6890381759
3 ^1B3u -197.4877061349
1 ^3B3u -198.9773989640
2 ^3B3u -197.7191796222
3 ^3B3u -197.5098448103
1 ^1B2u -198.9282751435
2 ^1B2u -197.6890381759
3 ^1B2u -197.4877061349
1 ^3B2u -198.9773989640
2 ^3B2u -197.7191796222
3 ^3B2u -197.5098448103
1 ^1B1g -197.6033790934
2 ^1B1g -197.5933927832
3 ^1B1g -197.5845462474
1 ^3B1g -197.6424957328
2 ^3B1g -197.6041690562
3 ^3B1g -197.5930759833
1 ^1B1u -198.5074919780
2 ^1B1u -197.8790682042
3 ^1B1u -197.7091454492
1 ^3B1u -198.8482852853
2 ^3B1u -197.9725594687
3 ^3B1u -197.8098594202
1 ^1B2g -198.8045832879
2 ^1B2g -197.5876735733
3 ^1B2g -197.5417778854
1 ^3B2g -198.8411760105
2 ^3B2g -197.6266152174
3 ^3B2g -197.5642742991
1 ^1B3g -198.8045832879
2 ^1B3g -197.5876735733
3 ^1B3g -197.5417778854
1 ^3B3g -198.8411760105
2 ^3B3g -197.6266152174
3 ^3B3g -197.5642742991
1 ^1Au -197.7162108381
2 ^1Au -197.7091449976
3 ^1Au -197.4642834714
1 ^3Au -197.7538117736
2 ^3Au -197.7159857839
3 ^3Au -197.4659483403
Total SCF energy: -198.6844880677
Total RSTAR energy: -199.0980352253
Total CCSD energy: -199.1001132928
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.4421404 | 12.03125 | 97038.605 | 0.07 |
| ^1Ag | 2 | 0.4486783 | 12.20916 | 98473.503 | 0.32 |
| ^1Ag | 3 | 0.8659452 | 23.56357 | 190053.010 | 49.52 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8982102 | 24.44154 | 197134.361 | 98.45 |
| ^3Ag | 2 | 1.3671182 | 37.20118 | 300047.755 | 99.32 |
| ^3Ag | 3 | 1.4489852 | 39.42889 | 318015.491 | 99.14 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.1639108 | 4.46024 | 35974.260 | 92.74 |
| ^1B3u | 2 | 0.9005998 | 24.50657 | 197658.814 | 6.09 |
| ^1B3u | 3 | 1.3400042 | 36.46337 | 294096.915 | 2.07 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.1177620 | 3.20447 | 25845.773 | 98.48 |
| ^3B3u | 2 | 0.8423625 | 22.92185 | 184877.203 | 13.61 |
| ^3B3u | 3 | 1.2657190 | 34.44197 | 277793.203 | 4.04 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.1639108 | 4.46024 | 35974.260 | 92.74 |
| ^1B2u | 2 | 0.9005998 | 24.50657 | 197658.814 | 6.09 |
| ^1B2u | 3 | 1.3400042 | 36.46337 | 294096.915 | 2.07 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.1177620 | 3.20447 | 25845.773 | 98.48 |
| ^3B2u | 2 | 0.8423625 | 22.92185 | 184877.203 | 13.61 |
| ^3B2u | 3 | 1.2657190 | 34.44197 | 277793.203 | 4.04 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.4421399 | 12.03124 | 97038.486 | 0.04 |
| ^1B1g | 2 | 0.9744877 | 26.51716 | 213875.336 | 0.19 |
| ^1B1g | 3 | 1.5071193 | 41.01080 | 330774.452 | 96.87 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.4305706 | 11.71642 | 94499.323 | 0.15 |
| ^3B1g | 2 | 0.8939325 | 24.32514 | 196195.514 | 0.64 |
| ^3B1g | 3 | 1.4489852 | 39.42889 | 318015.491 | 99.14 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.5889085 | 16.02501 | 129250.465 | 94.85 |
| ^1B1u | 2 | 0.9339890 | 25.41513 | 204986.889 | 0.20 |
| ^1B1u | 3 | 0.9609091 | 26.14767 | 210895.174 | 8.65 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.2407302 | 6.55060 | 52834.165 | 99.56 |
| ^3B1u | 2 | 0.4813413 | 13.09796 | 105642.197 | 0.38 |
| ^3B1u | 3 | 1.1094526 | 30.18974 | 243496.692 | 97.62 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2700330 | 7.34797 | 59265.396 | 86.15 |
| ^1B2g | 2 | 0.7996024 | 21.75829 | 175492.431 | 13.28 |
| ^1B2g | 3 | 1.3331468 | 36.27677 | 292591.895 | 1.94 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2466909 | 6.71280 | 54142.387 | 97.44 |
| ^3B2g | 2 | 0.7212317 | 19.62571 | 158292.065 | 26.70 |
| ^3B2g | 3 | 1.3562708 | 36.90601 | 297667.042 | 7.74 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2700330 | 7.34797 | 59265.396 | 86.15 |
| ^1B3g | 2 | 0.7996024 | 21.75829 | 175492.431 | 13.28 |
| ^1B3g | 3 | 1.3331468 | 36.27677 | 292591.895 | 1.94 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2466909 | 6.71280 | 54142.387 | 97.44 |
| ^3B3g | 2 | 0.7212317 | 19.62571 | 158292.065 | 26.70 |
| ^3B3g | 3 | 1.3562708 | 36.90601 | 297667.042 | 7.74 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.4764570 | 12.96505 | 104570.219 | 0.04 |
| ^1Au | 2 | 0.9339890 | 25.41513 | 204986.889 | 0.20 |
| ^1Au | 3 | 1.3950109 | 37.96018 | 306169.505 | 96.46 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.4792578 | 13.04127 | 105184.922 | 0.16 |
| ^3Au | 2 | 0.8451422 | 22.99749 | 185487.276 | 0.66 |
| ^3Au | 3 | 1.3520309 | 36.79063 | 296736.484 | 98.91 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.6579728738
2 ^1Ag -198.6514349966
3 ^1Ag -198.2341680548
1 ^3Ag -198.2019030479
2 ^3Ag -197.7329951158
3 ^3Ag -197.6511280869
1 ^1B3u -198.9362025008
2 ^1B3u -198.1995134620
3 ^1B3u -197.7601091388
1 ^3B3u -198.9823512855
2 ^3B3u -198.2577507698
3 ^3B3u -197.8343943183
1 ^1B2u -198.9362025008
2 ^1B2u -198.1995134620
3 ^1B2u -197.7601091388
1 ^3B2u -198.9823512855
2 ^3B2u -198.2577507698
3 ^3B2u -197.8343943183
1 ^1B1g -198.6579734129
2 ^1B1g -198.1256255507
3 ^1B1g -197.5929939831
1 ^3B1g -198.6695426916
2 ^3B1g -198.2061807478
3 ^3B1g -197.6511280871
1 ^1B1u -198.5112048351
2 ^1B1u -198.1661242963
3 ^1B1u -198.1392041675
1 ^3B1u -198.8593831203
2 ^3B1u -198.6187720219
3 ^3B1u -197.9906607187
1 ^1B2g -198.8300802757
2 ^1B2g -198.3005109362
3 ^1B2g -197.7669665131
1 ^3B2g -198.8534224250
2 ^3B2g -198.3788815698
3 ^3B2g -197.7438424434
1 ^1B3g -198.8300802757
2 ^1B3g -198.3005109362
3 ^1B3g -197.7669665131
1 ^3B3g -198.8534224250
2 ^3B3g -198.3788815698
3 ^3B3g -197.7438424434
1 ^1Au -198.6236563117
2 ^1Au -198.1661242970
3 ^1Au -197.7051023728
1 ^3Au -198.6208555211
2 ^3Au -198.2549710688
3 ^3Au -197.7480823792
Total SCF energy: -198.6844880677
Total RSTAR energy: -199.1001132928
Total CC3 energy: -199.1097975546
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.3374354 | 9.18209 | 74058.520 | 0.06 |
| ^1Ag | 2 | 0.3477098 | 9.46167 | 76313.483 | 0.24 |
| ^1Ag | 3 | 0.7712047 | 20.98555 | 169259.855 | 25.49 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8976616 | 24.42661 | 197013.940 | 98.18 |
| ^3Ag | 2 | 1.3622310 | 37.06819 | 298975.136 | 98.98 |
| ^3Ag | 3 | 1.4427354 | 39.25883 | 316643.812 | 98.68 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.1613736 | 4.39120 | 35417.412 | 90.79 |
| ^1B3u | 2 | 0.7894656 | 21.48245 | 173267.660 | 6.91 |
| ^1B3u | 3 | 1.2132787 | 33.01499 | 266283.897 | 1.09 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.1176999 | 3.20278 | 25832.131 | 98.14 |
| ^3B3u | 2 | 0.7293079 | 19.84548 | 160064.580 | 14.38 |
| ^3B3u | 3 | 1.1289890 | 30.72135 | 247784.440 | 2.82 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.1613736 | 4.39120 | 35417.412 | 90.79 |
| ^1B2u | 2 | 0.7894656 | 21.48245 | 173267.660 | 6.91 |
| ^1B2u | 3 | 1.2132787 | 33.01499 | 266283.897 | 1.09 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.1176999 | 3.20278 | 25832.131 | 98.14 |
| ^3B2u | 2 | 0.7293079 | 19.84548 | 160064.580 | 14.38 |
| ^3B2u | 3 | 1.1289890 | 30.72135 | 247784.440 | 2.82 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.3374353 | 9.18208 | 74058.478 | 0.03 |
| ^1B1g | 2 | 0.7826297 | 21.29644 | 171767.366 | 0.08 |
| ^1B1g | 3 | 1.5013608 | 40.85410 | 329510.598 | 95.17 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.3210458 | 8.73610 | 70461.412 | 0.11 |
| ^3B1g | 2 | 0.7059604 | 19.21016 | 154940.386 | 0.26 |
| ^3B1g | 3 | 1.4427354 | 39.25883 | 316643.812 | 98.68 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.5721754 | 15.56968 | 125577.983 | 93.71 |
| ^1B1u | 2 | 0.7351677 | 20.00493 | 161350.652 | 0.08 |
| ^1B1u | 3 | 0.7903423 | 21.50631 | 173460.083 | 4.53 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.2432040 | 6.61792 | 53377.106 | 99.53 |
| ^3B1u | 2 | 0.3841090 | 10.45214 | 84302.181 | 0.60 |
| ^3B1u | 3 | 1.1027412 | 30.00711 | 242023.719 | 96.06 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2590870 | 7.05012 | 56863.027 | 80.15 |
| ^1B2g | 2 | 0.6966491 | 18.95679 | 152896.812 | 17.36 |
| ^1B2g | 3 | 1.2162412 | 33.09561 | 266934.083 | 1.24 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2413222 | 6.56671 | 52964.096 | 96.12 |
| ^3B2g | 2 | 0.6119437 | 16.65183 | 134306.112 | 33.31 |
| ^3B2g | 3 | 1.2342779 | 33.58641 | 270892.683 | 4.13 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2590870 | 7.05012 | 56863.027 | 80.15 |
| ^1B3g | 2 | 0.6966491 | 18.95679 | 152896.812 | 17.36 |
| ^1B3g | 3 | 1.2162412 | 33.09561 | 266934.083 | 1.24 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2413222 | 6.56671 | 52964.096 | 96.12 |
| ^3B3g | 2 | 0.6119437 | 16.65183 | 134306.112 | 33.31 |
| ^3B3g | 3 | 1.2342779 | 33.58641 | 270892.683 | 4.13 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.3785720 | 10.30147 | 83086.947 | 0.03 |
| ^1Au | 2 | 0.7351674 | 20.00492 | 161350.594 | 0.08 |
| ^1Au | 3 | 1.3920630 | 37.87996 | 305522.501 | 95.34 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.3816622 | 10.38556 | 83765.179 | 0.13 |
| ^3Au | 2 | 0.6457817 | 17.57261 | 141732.704 | 0.25 |
| ^3Au | 3 | 1.3487196 | 36.70053 | 296009.728 | 98.56 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.7723621079
2 ^1Ag -198.7620877389
3 ^1Ag -198.3385929034
1 ^3Ag -198.2121359877
2 ^3Ag -197.7475665924
3 ^3Ag -197.6670621774
1 ^1B3u -198.9484239507
2 ^1B3u -198.3203319982
3 ^1B3u -197.8965188383
1 ^3B3u -198.9920977023
2 ^3B3u -198.3804896587
3 ^3B3u -197.9808085636
1 ^1B2u -198.9484239507
2 ^1B2u -198.3203319982
3 ^1B2u -197.8965188383
1 ^3B2u -198.9920977023
2 ^3B2u -198.3804896587
3 ^3B2u -197.9808085636
1 ^1B1g -198.7723622966
2 ^1B1g -198.3271678416
3 ^1B1g -197.6084367875
1 ^3B1g -198.7887517376
2 ^3B1g -198.4038372038
3 ^3B1g -197.6670621775
1 ^1B1u -198.5376221586
2 ^1B1u -198.3746298852
3 ^1B1u -198.3194552543
1 ^3B1u -198.8665935607
2 ^3B1u -198.7256885513
3 ^3B1u -198.0070563418
1 ^1B2g -198.8507105357
2 ^1B2g -198.4131484140
3 ^1B2g -197.8935563701
1 ^3B2g -198.8684753765
2 ^3B2g -198.4978538753
3 ^3B2g -197.8755196615
1 ^1B3g -198.8507105357
2 ^1B3g -198.4131484140
3 ^1B3g -197.8935563701
1 ^3B3g -198.8684753765
2 ^3B3g -198.4978538753
3 ^3B3g -197.8755196615
1 ^1Au -198.7312255659
2 ^1Au -198.3746301492
3 ^1Au -197.7177346008
1 ^3Au -198.7281353147
2 ^3Au -198.4640158346
3 ^3Au -197.7610779841
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 2225.553 430.585
Date and time (Linux) : Wed Oct 9 09:57:35 2019
Host name : nazare089.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 37 minutes 6 seconds
Total wall time used in DALTON: 7 minutes 11 seconds
Date and time (Linux) : Wed Oct 9 09:57:35 2019
Host name : nazare089.cluster
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