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BSE-PES/Data/diatomics/F2/DZ-FC/f2_f2-32.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 10:03:58 2019
Host name : nazare079.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/F2/DZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=9.0 Atoms=2
F 0.0000000 0.0000000000 0.000
F 0.00000000 0.0000000000 3.200
*******************************************************************
*********** 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 1.60000000 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 1.6000000000
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.6000000000
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: 1.693367 0.000000
Max interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr)
between atoms 2 and 1, "F _2" and "F _1".
Min YX interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 27.238885 0.000000 1.000000 0.000000
IC 27.238885 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 18553.59 MHz ( 0.618881 cm-1)
@ Nuclear repulsion energy : 25.312500000000 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: 0.03 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
*** Output from Huckel module :
Using EWMO model: F
Using EHT model: T
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
Huckel EHT eigenvalues for symmetry : 1
-26.384124 -1.680070 -0.797396
Huckel EHT eigenvalues for symmetry : 2
-0.771939
Huckel EHT eigenvalues for symmetry : 3
-0.771939
Huckel EHT eigenvalues for symmetry : 5
-26.382901 -1.506602 -0.619306
Huckel EHT eigenvalues for symmetry : 6
-0.688061
Huckel EHT eigenvalues for symmetry : 7
-0.688061
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 10:03:58 2019
Host name : nazare079.cluster
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 18
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 30 | 8 3 3 1 8 3 3 1
@ Number of basis functions 30 | 8 3 3 1 8 3 3 1
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 18 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -198.590091397 1.06D+00 -1.99D+02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.005242
@ MULPOP F _1 -0.00; F _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -198.627965482 2.08D-01 -3.79D-02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002243
@ MULPOP F _1 -0.00; F _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -198.630112467 5.50D-02 -2.15D-03 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.003293
@ MULPOP F _1 -0.00; F _2 -0.00;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -198.630340699 1.61D-02 -2.28D-04 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002840
@ MULPOP F _1 -0.00; F _2 -0.00;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -198.630354291 2.57D-03 -1.36D-05 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002986
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 6 -198.630354627 2.27D-04 -3.36D-07 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002969
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -198.630354631 2.95D-05 -3.67D-09 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002970
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 8 -198.630354631 1.69D-06 -6.51D-11 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002970
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -198.630354631 2.83D-07 -1.71D-13 3 1 1 0 2 1 1 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -198.630354630841 2.83D-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 -26.45090759 -1.67147508 -0.65149945 1.48921282 1.56130752
3.75154113 3.90385072 7.61855789
2 B3u -0.76543697 1.28232731 3.85186085
3 B2u -0.76543697 1.28232731 3.85186085
4 B1g 3.90385072
5 B1u -26.45077094 -1.55059157 -0.05942920 1.40345537 2.11239070
3.90998638 4.33597138 7.80263291
6 B2g -0.69841269 1.49003576 3.94841094
7 B3g -0.69841269 1.49003576 3.94841094
8 Au 3.90998638
E(LUMO) : -0.05942920 au (symmetry 5)
- E(HOMO) : -0.65149945 au (symmetry 1)
------------------------------------------
gap : 0.59207025 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.024 0.006
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -198.630354630841
@ Nuclear repulsion: 25.312500000000
@ Electronic energy: -223.942854630841
@ Final gradient norm: 0.000000282934
Date and time (Linux) : Wed Oct 9 10:03:58 2019
Host name : nazare079.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 0.0002 0.0080 0.3659 -0.0418 -0.0226 -0.0000
2 F :s 0.0014 0.6909 0.1316 1.6395 -0.2552 -0.0848 -0.0000
3 F :s 0.0001 -0.0098 -0.0063 -2.0713 0.1592 0.1237 0.0000
4 F :pz -0.0006 -0.0403 0.6197 0.1237 1.0135 0.0286 -0.0000
5 F :pz 0.0004 -0.0005 0.0373 -0.2358 -1.0803 -0.0671 0.0000
6 F :dxx -0.0004 -0.0017 0.0037 0.0942 -0.0065 0.1955 -0.3535
7 F :dyy -0.0004 -0.0017 0.0037 0.0942 -0.0065 0.1955 0.3535
8 F :dzz -0.0006 0.0010 -0.0072 0.0808 -0.0013 -0.4140 -0.0000
Orbital 8
1 F :s 0.3957
2 F :s 2.8736
3 F :s -0.9018
4 F :pz 0.0278
6 F :dxx -0.5636
7 F :dyy -0.5636
8 F :dzz -0.5743
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3
1 F :px 0.6947 -0.9327 -0.0372
2 F :px -0.0068 1.1030 0.0639
3 F :dxz -0.0047 -0.0160 0.7062
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3
1 F :py 0.6947 -0.9327 -0.0372
2 F :py -0.0068 1.1030 0.0639
3 F :dyz -0.0047 -0.0160 0.7062
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1
1 F :dxy 0.7070
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7074 0.0029 -0.0037 -0.1634 0.4253 0.0000 0.1619
2 F :s 0.0017 0.7334 -0.1421 -0.7876 1.6984 0.0000 0.6943
3 F :s -0.0007 -0.0046 -0.0322 0.8460 -2.5240 -0.0000 -0.8795
4 F :pz -0.0006 0.0503 0.7105 -0.8236 -0.4811 0.0000 -0.1963
5 F :pz 0.0008 -0.0081 0.1274 1.1854 1.0688 0.0000 0.5019
6 F :dxx -0.0003 -0.0004 -0.0016 -0.0439 0.0607 0.3536 0.1984
7 F :dyy -0.0003 -0.0004 -0.0016 -0.0439 0.0607 -0.3536 0.1984
8 F :dzz -0.0006 -0.0024 0.0024 -0.0325 0.1640 -0.0000 -0.4209
Orbital 8
1 F :s 0.3209
2 F :s 2.6455
3 F :s -0.3998
4 F :pz 0.0751
5 F :pz -0.2868
6 F :dxx -0.6180
7 F :dyy -0.6180
8 F :dzz -0.5349
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3
1 F :px 0.7324 -0.9313 0.0618
2 F :px -0.0077 1.2632 -0.1018
3 F :dxz -0.0004 0.0257 0.7087
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3
1 F :py 0.7324 -0.9313 0.0618
2 F :py -0.0077 1.2632 -0.1018
3 F :dyz -0.0004 0.0257 0.7087
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1
1 F :dxy 0.7072
Total CPU time used in SIRIUS : 0.05 seconds
Total wall time used in SIRIUS : 0.01 seconds
Date and time (Linux) : Wed Oct 9 10:03:58 2019
Host name : nazare079.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.4509
Freezing HF-orbital 16 of symmetry 5 and with orbital energy -26.4508
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 24
Number of t2 amplitudes : 1517
Total number of amplitudes in ccsd : 1541
Iter. 1: Coupled cluster MP2 energy : -199.0612880198333130
Iter. 1: Coupled cluster CC2 energy : -199.0613419669770678
Iter. 2: Coupled cluster CC2 energy : -199.0696119476971546
Iter. 3: Coupled cluster CC2 energy : -199.0718043746272485
Iter. 4: Coupled cluster CC2 energy : -199.0718020254306282
Iter. 5: Coupled cluster CC2 energy : -199.0718084665913921
Iter. 6: Coupled cluster CC2 energy : -199.0718091350252905
Iter. 7: Coupled cluster CC2 energy : -199.0718094822681792
Iter. 8: Coupled cluster CC2 energy : -199.0718094016135638
Iter. 9: Coupled cluster CC2 energy : -199.0718093964616742
CC2 energy converged to within 0.10D-07 is -199.071809396462
Final 2-norm of the CC vector function: 5.13861782D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.6303546308
Total MP2 energy: -199.0612880198
Total CC2 energy: -199.0718093965
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1541
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.798
Start vector guessed from diagonal
... selected element no.415
Start vector guessed from diagonal
... selected element no.619
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9147885274 24.8926620907
2 1.1663317932 31.7375025406
3 1.2773443476 34.7583078110
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.157020869035648
@@ 1 2 -197.905477603276751
@@ 1 3 -197.794465048858825
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.8927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.0674 %
Double Excitation Contribution : 19.9326 %
||T1||/||T2|| : 2.0042
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | -0.885283 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 7 1 | 768 | -0.234147 |
| 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | -0.343713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.178961
Printed all double excitations greater than 0.089292
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.7375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 39.0635 %
Double Excitation Contribution : 60.9365 %
||T1||/||T2|| : 0.8007
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 7 | | -0.344874 |
| 5 5 | 1 1 | 15 | | -0.500449 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 7 1 | 768 | -0.180958 |
| 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.748526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.125002
Printed all double excitations greater than 0.156124
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.7583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3348 %
Double Excitation Contribution : 99.6652 %
||T1||/||T2|| : 0.0580
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 21 | | 0.040314 |
| 7 7 | 1 1 | 23 | | -0.040314 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.705850 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.705850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9998
Printed all single excitations greater than 0.011573
Printed all double excitations greater than 0.199665
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3058
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 13
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8499737755 23.1289629734
2 1.3325942003 36.2617327810
3 1.3952038034 37.9654267449
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.221835620964697
@@ 1 2 -197.739215196136428
@@ 1 3 -197.676605593083849
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.1290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5910 %
Double Excitation Contribution (+/-): 0.2341 % / 1.1749 %
||T1||/||T2|| : 8.3648
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | 0.986602 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.071927 |
| 1 5 5 1 | 2 1 1 2 | 18 7 | (-) 906 | 0.029190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.198586
Printed all double excitations greater than 0.023741
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.2617 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7628 %
Double Excitation Contribution (+/-): 0.4883 % / 0.7489 %
||T1||/||T2|| : 8.9346
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.644196 |
| 3 3 | 1 1 | 13 | | 0.644196 |
| 6 6 | 1 1 | 21 | | 0.252792 |
| 7 7 | 1 1 | 23 | | 0.252792 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 13 3 | (+) 381 | -0.039486 |
| 5 3 7 1 | 1 1 1 2 | 14 3 | (+) 584 | -0.039486 |
| 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | -0.051224 |
| 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | -0.051224 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.198759
Printed all double excitations greater than 0.022246
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.9654 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4516 %
Double Excitation Contribution (+/-): 1.0780 % / 1.4704 %
||T1||/||T2|| : 6.1839
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.689358 |
| 3 3 | 1 1 | 13 | | -0.689358 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 13 3 | (+) 381 | -0.060122 |
| 5 3 7 1 | 1 1 1 2 | 14 3 | (+) 584 | 0.060122 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 831 | -0.033299 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 831 | 0.034537 |
| 7 5 3 1 | 1 1 1 2 | 15 7 | (+) 858 | 0.033299 |
| 7 5 3 1 | 1 1 1 2 | 15 7 | (-) 858 | -0.034537 |
| 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | -0.066378 |
| 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | 0.066378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.197435
Printed all double excitations greater than 0.031927
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no.791
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0881620470 2.3990113336
2 1.2930993089 35.1870221156
3 1.4660946309 39.8944642904
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.983647349463581
@@ 2 2 -197.778710087582169
@@ 2 3 -197.605714765532809
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.3990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2781 %
Double Excitation Contribution : 6.7219 %
||T1||/||T2|| : 3.7251
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 13 | | 0.963279 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.217691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.193161
Printed all double excitations greater than 0.051853
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.1870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.2287 %
Double Excitation Contribution : 81.7713 %
||T1||/||T2|| : 0.4721
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 5 | | 0.087396 |
| 1 2 | 2 1 | 6 | | -0.349069 |
| 5 6 | 1 1 | 13 | | -0.189460 |
| 5 6 | 2 1 | 14 | | 0.125975 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.902305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9977
Printed all single excitations greater than 0.085390
Printed all double excitations greater than 0.180855
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.8945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2710 %
Double Excitation Contribution : 10.7290 %
||T1||/||T2|| : 2.8845
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 14 | | 0.938437 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | -0.072607 |
| 1 5 6 1 | 5 1 1 2 | 18 7 | 797 | 0.197650 |
| 5 1 2 5 | 5 2 1 1 | 9 18 | 997 | 0.119487 |
| 1 1 6 5 | 2 3 1 1 | 15 19 | 1022 | 0.127647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.188967
Printed all double excitations greater than 0.065510
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0499693285 1.3597345976
2 1.2696816116 34.5497941588
3 1.4375192518 39.1168886688
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.021840067920550
@@ 2 2 -197.802127784817287
@@ 2 3 -197.634290144705034
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.3597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3960 %
Double Excitation Contribution (+/-): 0.2674 % / 1.3366 %
||T1||/||T2|| : 7.8321
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 13 | | 0.988226 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.027624 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.091024 |
| 1 1 6 5 | 2 3 1 1 | 15 19 | (-) 1022 | 0.027377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.198389
Printed all double excitations greater than 0.025330
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.5498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 47.2504 %
Double Excitation Contribution (+/-): 0.1582 % / 52.5914 %
||T1||/||T2|| : 0.9464
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 5 | | -0.163866 |
| 1 2 | 2 1 | 6 | | 0.590673 |
| 5 6 | 1 1 | 13 | | 0.234515 |
| 5 6 | 2 1 | 14 | | -0.195670 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.723137 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.137478
Printed all double excitations greater than 0.145258
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.1169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8283 %
Double Excitation Contribution (+/-): 1.1074 % / 2.0643 %
||T1||/||T2|| : 5.5253
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 14 | | 0.950967 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.043275 |
| 1 5 6 1 | 5 1 1 2 | 18 7 | (+) 797 | 0.078785 |
| 1 5 6 1 | 5 1 1 2 | 18 7 | (-) 797 | -0.083234 |
| 5 1 2 5 | 5 2 1 1 | 9 18 | (-) 997 | -0.042203 |
| 1 1 6 5 | 2 3 1 1 | 15 19 | (-) 1022 | -0.055595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.196803
Printed all double excitations greater than 0.035618
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no.816
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0881620470 2.3990113336
2 1.2930993089 35.1870221156
3 1.4660946309 39.8944642904
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.983647349463581
@@ 3 2 -197.778710087582169
@@ 3 3 -197.605714765532809
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.3990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2781 %
Double Excitation Contribution : 6.7219 %
||T1||/||T2|| : 3.7251
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 14 | | 0.963279 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.217691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.193161
Printed all double excitations greater than 0.051853
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.1870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.2287 %
Double Excitation Contribution : 81.7713 %
||T1||/||T2|| : 0.4721
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 6 | | 0.087396 |
| 1 3 | 2 1 | 7 | | -0.349069 |
| 5 7 | 1 1 | 14 | | -0.189460 |
| 5 7 | 2 1 | 15 | | 0.125975 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.902305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9977
Printed all single excitations greater than 0.085390
Printed all double excitations greater than 0.180855
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.8945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2710 %
Double Excitation Contribution : 10.7290 %
||T1||/||T2|| : 2.8845
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 15 | | 0.938437 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 3 1 2 | 5 9 | 822 | 0.197650 |
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | -0.072607 |
| 7 1 1 5 | 2 5 1 1 | 2 21 | 1047 | 0.127647 |
| 1 1 7 5 | 1 3 1 1 | 15 19 | 1022 | 0.119487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.188967
Printed all double excitations greater than 0.065510
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0499693285 1.3597345976
2 1.2696816116 34.5497941588
3 1.4375192518 39.1168886688
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.021840067920550
@@ 3 2 -197.802127784817287
@@ 3 3 -197.634290144705034
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.3597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3960 %
Double Excitation Contribution (+/-): 0.2674 % / 1.3366 %
||T1||/||T2|| : 7.8321
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 14 | | 0.988226 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.091024 |
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.027624 |
| 7 1 1 5 | 2 5 1 1 | 2 21 | (-) 1047 | 0.027377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.198389
Printed all double excitations greater than 0.025330
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.5498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 47.2504 %
Double Excitation Contribution (+/-): 0.1582 % / 52.5914 %
||T1||/||T2|| : 0.9464
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 6 | | -0.163866 |
| 1 3 | 2 1 | 7 | | 0.590673 |
| 5 7 | 1 1 | 14 | | 0.234515 |
| 5 7 | 2 1 | 15 | | -0.195670 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.723137 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.137478
Printed all double excitations greater than 0.145258
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.1169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8283 %
Double Excitation Contribution (+/-): 1.1074 % / 2.0643 %
||T1||/||T2|| : 5.5253
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 15 | | 0.950967 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 3 1 2 | 5 9 | (+) 822 | 0.078785 |
| 8 5 2 1 | 1 3 1 2 | 5 9 | (-) 822 | -0.083234 |
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.043275 |
| 7 1 1 5 | 2 5 1 1 | 2 21 | (-) 1047 | -0.055595 |
| 1 1 7 5 | 1 3 1 1 | 15 19 | (-) 1022 | -0.042203 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.196803
Printed all double excitations greater than 0.035618
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1272
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.271
Start vector guessed from diagonal
... selected element no.736
Start vector guessed from diagonal
... selected element no. 5
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.2773443406 34.7583076203
2 1.4063881486 38.2697682606
3 1.4265200171 38.8175842688
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.794465055870347
@@ 4 2 -197.665421247835781
@@ 4 3 -197.645289379349634
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 34.7583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1677 %
Double Excitation Contribution : 99.8323 %
||T1||/||T2|| : 0.0410
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | 0.028533 |
| 7 6 | 1 1 | 8 | | 0.028533 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.999108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9999
Printed all single excitations greater than 0.008191
Printed all double excitations greater than 0.199832
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 38.2698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.9558 %
Double Excitation Contribution : 84.0442 %
||T1||/||T2|| : 0.4357
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.281546 |
| 3 2 | 1 1 | 3 | | 0.281531 |
+-----------------------------------------------------------------------------+
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.908387 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.079890
Printed all double excitations greater than 0.183351
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.8176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4186 %
Double Excitation Contribution : 8.5814 %
||T1||/||T2|| : 3.2639
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.675189 |
| 3 2 | 1 1 | 3 | | -0.675227 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | 0.094543 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | -0.094538 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | -0.156628 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | 0.156621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.191226
Printed all double excitations greater than 0.058588
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2533
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 5
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.2773340125 34.7580265796
2 1.3952008746 37.9653470493
3 1.4051813166 38.2369286895
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.794475383925089
@@ 4 2 -197.676608521842354
@@ 4 3 -197.666628079903376
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 34.7580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6951 %
Double Excitation Contribution (+/-): 0.0074 % / 99.2975 %
||T1||/||T2|| : 0.0837
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | -0.058059 |
| 7 6 | 1 1 | 8 | | 0.058068 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.996432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9998
Printed all single excitations greater than 0.016674
Printed all double excitations greater than 0.199304
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.9653 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4513 %
Double Excitation Contribution (+/-): 1.0782 % / 1.4705 %
||T1||/||T2|| : 6.1835
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.689240 |
| 3 2 | 1 1 | 3 | | 0.689479 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | -0.060147 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | -0.060115 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | (+) 1043 | -0.033309 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | 0.034547 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | (+) 1093 | -0.033292 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | 0.034528 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.066406 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.066357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.197435
Printed all double excitations greater than 0.031929
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.2369 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 52.2386 %
Double Excitation Contribution (+/-): 0.8639 % / 46.8976 %
||T1||/||T2|| : 1.0458
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.511091 |
| 3 2 | 1 1 | 3 | | 0.510524 |
+-----------------------------------------------------------------------------+
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.676345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.144552
Printed all double excitations greater than 0.138219
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1468
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no.714
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 0.4965579005 13.5120278132
2 1.0275678588 27.9615438081
3 1.3424597551 36.5301881820
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.575251495952784
@@ 5 2 -198.044241537642023
@@ 5 3 -197.729349641378917
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5120 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0486 %
Double Excitation Contribution : 2.9514 %
||T1||/||T2|| : 5.7343
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 | | 0.960249 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | -0.066141 |
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.071616 |
| 7 1 3 1 | 1 1 1 1 | 15 1 | 15 | 0.059954 |
| 3 1 7 1 | 2 2 1 2 | 25 7 | 175 | 0.039094 |
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.047759 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.047759 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.197026
Printed all double excitations greater than 0.034359
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.9615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.6114 %
Double Excitation Contribution : 14.3886 %
||T1||/||T2|| : 2.4392
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 1 | 1 | | 0.915872 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.320314 |
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | -0.086394 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | -0.086394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.185053
Printed all double excitations greater than 0.075865
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.5302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.7799 %
Double Excitation Contribution : 94.2201 %
||T1||/||T2|| : 0.2477
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | 0.169024 |
| 3 7 | 1 1 | 24 | | -0.169024 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.685072 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | -0.685072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9979
Printed all single excitations greater than 0.048083
Printed all double excitations greater than 0.194134
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2911
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0940801697 2.5600516433
2 0.9589630416 26.0947117694
3 1.2839628081 34.9384052837
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.977729226796299
@@ 5 2 -198.112846354815019
@@ 5 3 -197.787846588317677
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.5601 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6267 %
Double Excitation Contribution (+/-): 0.0922 % / 0.2811 %
||T1||/||T2|| : 16.3357
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 | | 0.994067 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.012603 |
| 5 1 1 1 | 1 2 1 2 | 1 7 | (-) 151 | -0.024359 |
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.013041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.199626
Printed all double excitations greater than 0.012220
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.0947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5143 %
Double Excitation Contribution (+/-): 0.2298 % / 1.2559 %
||T1||/||T2|| : 8.1431
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 1 | 1 | | 0.984968 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.076504 |
| 1 1 5 1 | 5 1 1 2 | 21 6 | (-) 146 | -0.027772 |
| 1 6 5 6 | 3 1 1 1 | 19 21 | (-) 519 | -0.024723 |
| 1 7 5 7 | 1 1 1 1 | 17 23 | (-) 567 | -0.024723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.198509
Printed all double excitations greater than 0.024378
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.9384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1109 %
Double Excitation Contribution (+/-): 0.6935 % / 1.1956 %
||T1||/||T2|| : 7.2066
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | 0.670926 |
| 3 7 | 1 1 | 24 | | 0.670926 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 7 | (-) 155 | 0.053459 |
| 5 1 1 1 | 1 2 2 2 | 7 7 | (-) 157 | 0.053459 |
| 7 1 3 1 | 1 2 1 2 | 15 7 | (+) 165 | -0.028366 |
| 1 1 5 1 | 1 2 1 2 | 17 7 | (+) 167 | -0.028366 |
| 6 1 1 2 | 1 1 2 1 | 3 5 | (+) 679 | -0.045306 |
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | 0.035768 |
| 7 1 1 3 | 1 1 2 1 | 3 6 | (+) 1059 | -0.045306 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | 0.035768 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.198102
Printed all double excitations greater than 0.027489
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no.146
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1467391292 3.9929748236
2 1.2348901118 33.6030692887
3 1.5195178711 41.3481846043
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.925070267250788
@@ 6 2 -197.836919284682665
@@ 6 3 -197.552291525366513
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8808 %
Double Excitation Contribution : 8.1192 %
||T1||/||T2|| : 3.3640
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 5 | | 0.956238 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.245112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.191709
Printed all double excitations greater than 0.056988
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.6031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.7005 %
Double Excitation Contribution : 81.2995 %
||T1||/||T2|| : 0.4796
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 14 | | 0.087656 |
| 1 6 | 2 1 | 15 | | -0.352726 |
| 5 2 | 1 1 | 5 | | -0.217115 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.899721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.086488
Printed all double excitations greater than 0.180332
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.3482 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.4712 %
Double Excitation Contribution : 13.5288 %
||T1||/||T2|| : 2.5282
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 14 | | 0.212836 |
| 5 2 | 2 1 | 6 | | 0.891898 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 3 2 1 1 | 3 6 | 128 | 0.245292 |
| 1 1 5 2 | 3 1 1 1 | 19 5 | 119 | 0.145303 |
| 1 1 5 2 | 4 1 1 1 | 20 5 | 120 | 0.138125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.185980
Printed all double excitations greater than 0.073563
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1182256098 3.2170824912
2 1.2082403150 32.8778914301
3 1.4953588593 40.6907844532
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.953583786680525
@@ 6 2 -197.863569081438612
@@ 6 3 -197.576450537122810
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1907 %
Double Excitation Contribution (+/-): 0.2553 % / 1.5540 %
||T1||/||T2|| : 7.3669
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 5 | | 0.987408 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.101462 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.027388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.198182
Printed all double excitations greater than 0.026902
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.8779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 46.1501 %
Double Excitation Contribution (+/-): 0.1519 % / 53.6981 %
||T1||/||T2|| : 0.9257
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 14 | | 0.163365 |
| 1 6 | 2 1 | 15 | | -0.587065 |
| 5 2 | 1 1 | 5 | | -0.267097 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.730833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.135868
Printed all double excitations greater than 0.146765
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.6908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9270 %
Double Excitation Contribution (+/-): 0.7282 % / 1.3448 %
||T1||/||T2|| : 6.8730
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 14 | | -0.396113 |
| 5 2 | 2 1 | 6 | | 0.896262 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 3 2 1 1 | 3 6 | (+) 128 | 0.064517 |
| 5 1 1 2 | 3 2 1 1 | 3 6 | (-) 128 | 0.068006 |
| 1 1 5 2 | 4 1 1 1 | 20 5 | (-) 120 | 0.050469 |
| 5 1 2 1 | 4 1 1 2 | 8 6 | (+) 578 | -0.030135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.197916
Printed all double excitations greater than 0.028796
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no.147
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1467391292 3.9929748236
2 1.2348901118 33.6030692887
3 1.5195178711 41.3481846043
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.925070267250788
@@ 7 2 -197.836919284682665
@@ 7 3 -197.552291525366485
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8808 %
Double Excitation Contribution : 8.1192 %
||T1||/||T2|| : 3.3640
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 6 | | 0.956238 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.245112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.191709
Printed all double excitations greater than 0.056988
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.6031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.7005 %
Double Excitation Contribution : 81.2995 %
||T1||/||T2|| : 0.4796
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 15 | | 0.087656 |
| 1 7 | 2 1 | 16 | | -0.352726 |
| 5 3 | 1 1 | 6 | | -0.217115 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.899721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.086488
Printed all double excitations greater than 0.180332
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.3482 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.4712 %
Double Excitation Contribution : 13.5288 %
||T1||/||T2|| : 2.5282
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 15 | | 0.212836 |
| 5 3 | 2 1 | 7 | | 0.891898 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 20 5 | 120 | 0.145303 |
| 1 4 5 2 | 5 1 1 1 | 21 5 | 121 | 0.138125 |
| 5 1 1 3 | 4 1 1 1 | 4 6 | 129 | 0.245292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.185980
Printed all double excitations greater than 0.073563
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1182256098 3.2170824912
2 1.2082403150 32.8778914301
3 1.4953588593 40.6907844532
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.953583786680525
@@ 7 2 -197.863569081438612
@@ 7 3 -197.576450537122810
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1907 %
Double Excitation Contribution (+/-): 0.2553 % / 1.5540 %
||T1||/||T2|| : 7.3669
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 6 | | 0.987408 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.101462 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.027388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.198182
Printed all double excitations greater than 0.026902
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.8779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 46.1501 %
Double Excitation Contribution (+/-): 0.1519 % / 53.6981 %
||T1||/||T2|| : 0.9257
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 15 | | 0.163365 |
| 1 7 | 2 1 | 16 | | -0.587065 |
| 5 3 | 1 1 | 6 | | -0.267097 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.730833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.135868
Printed all double excitations greater than 0.146765
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.6908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9270 %
Double Excitation Contribution (+/-): 0.7282 % / 1.3448 %
||T1||/||T2|| : 6.8730
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 15 | | -0.396113 |
| 5 3 | 2 1 | 7 | | 0.896262 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 5 1 1 1 | 21 5 | (-) 121 | 0.050469 |
| 5 1 1 3 | 4 1 1 1 | 4 6 | (+) 129 | 0.064517 |
| 5 1 1 3 | 4 1 1 1 | 4 6 | (-) 129 | 0.068006 |
| 3 1 5 1 | 2 2 1 2 | 13 7 | (+) 811 | -0.030135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.197916
Printed all double excitations greater than 0.028796
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1272
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.376
Start vector guessed from diagonal
... selected element no.755
Start vector guessed from diagonal
... selected element no. 10
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.3419546726 36.5164441886
2 1.3424599916 36.5301946180
3 1.3726677432 37.3521893521
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.729854723858210
@@ 8 2 -197.729349404859477
@@ 8 3 -197.699141653286944
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 36.5164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.3495 %
Double Excitation Contribution : 91.6505 %
||T1||/||T2|| : 0.3018
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | -0.203481 |
| 3 6 | 1 1 | 8 | | 0.203482 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.674329 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.674332 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.057791
Printed all double excitations greater than 0.191469
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.5302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.7786 %
Double Excitation Contribution : 94.2214 %
||T1||/||T2|| : 0.2476
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.169011 |
| 3 6 | 1 1 | 8 | | 0.169000 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.685099 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.685054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9979
Printed all single excitations greater than 0.048078
Printed all double excitations greater than 0.194135
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.3522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.9374 %
Double Excitation Contribution : 15.0626 %
||T1||/||T2|| : 2.3746
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.651610 |
| 3 6 | 1 1 | 8 | | -0.651688 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | -0.084906 |
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | -0.130339 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | 0.130323 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | 0.084921 |
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.208044 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.208068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.184323
Printed all double excitations greater than 0.077621
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2533
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 10
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.3329905015 36.2725166835
2 1.3419355458 36.5159237208
3 1.3498494453 36.7312718810
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.738818895000833
@@ 8 2 -197.729873850697857
@@ 8 3 -197.721959951184203
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 36.2725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.4988 %
Double Excitation Contribution (+/-): 0.9971 % / 11.5041 %
||T1||/||T2|| : 2.6456
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.658581 |
| 3 6 | 1 1 | 8 | | 0.658626 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.225535 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.225553 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.187082
Printed all double excitations greater than 0.070714
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.5159 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.3947 %
Double Excitation Contribution (+/-): 0.2958 % / 73.3095 %
||T1||/||T2|| : 0.5988
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.361128 |
| 3 6 | 1 1 | 8 | | -0.361091 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.603799 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.603747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.102752
Printed all double excitations greater than 0.171587
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.7313 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 63.2884 %
Double Excitation Contribution (+/-): 0.6235 % / 36.0881 %
||T1||/||T2|| : 1.3130
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.554953 |
| 3 6 | 1 1 | 8 | | 0.554991 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.419783 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.419819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.159108
Printed all double excitations greater than 0.121180
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 24
Number of t2 amplitudes : 1517
Total number of amplitudes in ccsd : 1541
Iter. 1: Coupled cluster RSTAR energy : -199.0718093964616742
Iter. 1: Coupled cluster CCSD energy : -199.0544220844766130
Iter. 2: Coupled cluster CCSD energy : -199.0644958666415505
Iter. 3: Coupled cluster CCSD energy : -199.0722963106481416
Iter. 4: Coupled cluster CCSD energy : -199.0731299749750463
Iter. 5: Coupled cluster CCSD energy : -199.0733128108252004
Iter. 6: Coupled cluster CCSD energy : -199.0732685697496436
Iter. 7: Coupled cluster CCSD energy : -199.0732915249527366
Iter. 8: Coupled cluster CCSD energy : -199.0732746646555995
Iter. 9: Coupled cluster CCSD energy : -199.0732712274841560
Iter. 10: Coupled cluster CCSD energy : -199.0732720167315790
Iter. 11: Coupled cluster CCSD energy : -199.0732708813291651
Iter. 12: Coupled cluster CCSD energy : -199.0732710544391466
Iter. 13: Coupled cluster CCSD energy : -199.0732708668779480
Iter. 14: Coupled cluster CCSD energy : -199.0732709240608358
Iter. 15: Coupled cluster CCSD energy : -199.0732709727820691
Iter. 16: Coupled cluster CCSD energy : -199.0732710156496523
Iter. 17: Coupled cluster CCSD energy : -199.0732710197173958
CCSD energy converged to within 0.10D-07 is -199.073271019717
Final 2-norm of the CC vector function: 2.76365756D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.6303546308
Total RSTAR energy: -199.0718093965
Total CCSD energy: -199.0732710197
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1541
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2411017926 6.5607135123
2 0.2438595550 6.6357560448
3 0.6481075736 17.6359041934
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.832169227113383
@@ 1 2 -198.829411464703441
@@ 1 3 -198.425163446160411
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0347 %
Double Excitation Contribution : 99.9653 %
||T1||/||T2|| : 0.0186
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | -0.007830 |
| 3 3 | 1 1 | 13 | | 0.007830 |
| 6 6 | 1 1 | 21 | | 0.009632 |
| 6 6 | 2 1 | 22 | | 0.003738 |
| 7 7 | 1 1 | 23 | | -0.009632 |
| 7 7 | 2 1 | 24 | | -0.003738 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.560018 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.560018 |
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.421179 |
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.421179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.003726
Printed all double excitations greater than 0.199965
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0666 %
Double Excitation Contribution : 99.9334 %
||T1||/||T2|| : 0.0258
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.008029 |
| 3 3 | 1 1 | 13 | | 0.008029 |
| 5 5 | 1 1 | 15 | | 0.017403 |
| 6 6 | 1 1 | 21 | | -0.009702 |
| 7 7 | 1 1 | 23 | | -0.009702 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.553760 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.553760 |
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | 0.428942 |
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.428942 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.005160
Printed all double excitations greater than 0.199933
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.9729 %
Double Excitation Contribution : 86.0271 %
||T1||/||T2|| : 0.4030
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 7 | | -0.160910 |
| 5 5 | 1 1 | 15 | | 0.331719 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.863643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9390
Printed all single excitations greater than 0.074761
Printed all double excitations greater than 0.185502
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3058
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8413923764 22.8954512260
2 1.3290592590 36.1655421340
3 1.3803910906 37.5623523257
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.231878643299666
@@ 1 2 -197.744211760732355
@@ 1 3 -197.692879929139565
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.8955 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4563 %
Double Excitation Contribution (+/-): 0.1121 % / 2.4316 %
||T1||/||T2|| : 6.1897
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | 0.980752 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.126448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.197440
Printed all double excitations greater than 0.031898
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.1655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1944 %
Double Excitation Contribution (+/-): 0.1295 % / 2.6761 %
||T1||/||T2|| : 5.8859
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.595483 |
| 3 3 | 1 1 | 13 | | 0.595483 |
| 6 6 | 1 1 | 21 | | 0.341409 |
| 7 7 | 1 1 | 23 | | 0.341409 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.059705 |
| 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | 0.059705 |
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | -0.107136 |
| 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | -0.040059 |
| 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | -0.040059 |
| 5 6 2 1 | 1 1 1 2 | 5 3 | (-) 1084 | 0.037751 |
| 5 7 3 1 | 1 1 1 2 | 6 3 | (-) 1279 | 0.037751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.197174
Printed all double excitations greater than 0.033500
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.5624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.8805 %
Double Excitation Contribution (+/-): 1.4061 % / 67.7134 %
||T1||/||T2|| : 0.6684
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.164301 |
| 1 1 | 1 2 | 6 | | -0.120247 |
| 1 1 | 2 2 | 7 | | 0.255489 |
| 2 2 | 1 1 | 11 | | -0.134532 |
| 3 3 | 1 1 | 13 | | -0.134532 |
| 5 5 | 1 1 | 15 | | 0.387906 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | -0.787818 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9561
Printed all single excitations greater than 0.111140
Printed all double excitations greater than 0.166276
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0753822282 2.0512547735
2 0.6511551184 17.7188321083
3 1.1123647732 30.2689852261
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.997888791539964
@@ 2 2 -198.422115901272804
@@ 2 3 -197.960906246484456
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.0513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.5833 %
Double Excitation Contribution : 14.4167 %
||T1||/||T2|| : 2.4365
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 13 | | 0.922767 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.357546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.185022
Printed all double excitations greater than 0.075939
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7188 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.0088 %
Double Excitation Contribution : 85.9912 %
||T1||/||T2|| : 0.4036
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 6 | | -0.102455 |
| 5 6 | 1 1 | 13 | | -0.355288 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.896503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.074857
Printed all double excitations greater than 0.185463
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.2690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6628 %
Double Excitation Contribution : 99.3372 %
||T1||/||T2|| : 0.0817
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 5 | | 0.033648 |
| 1 2 | 2 1 | 6 | | -0.048006 |
| 5 6 | 1 1 | 13 | | -0.035704 |
| 5 6 | 3 1 | 15 | | -0.033399 |
| 5 6 | 5 1 | 17 | | 0.019842 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.767894 |
| 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.616893 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.016282
Printed all double excitations greater than 0.199336
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0456575784 1.2424059069
2 0.5762289702 15.6799879014
3 1.0795979358 29.3773542222
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.027613441355157
@@ 2 2 -198.497042049501829
@@ 2 3 -197.993673083958356
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.2424 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1030 %
Double Excitation Contribution (+/-): 0.1129 % / 2.7840 %
||T1||/||T2|| : 5.7895
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 13 | | 0.981646 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.151267 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.197082
Printed all double excitations greater than 0.034041
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.1712 %
Double Excitation Contribution (+/-): 1.3223 % / 69.5065 %
||T1||/||T2|| : 0.6418
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 6 | | 0.188133 |
| 5 6 | 1 1 | 13 | | 0.496674 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.809350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.108021
Printed all double excitations greater than 0.168320
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.3774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9479 %
Double Excitation Contribution (+/-): 0.3852 % / 97.6669 %
||T1||/||T2|| : 0.1409
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 5 | | -0.052323 |
| 1 2 | 2 1 | 6 | | 0.076792 |
| 5 6 | 1 1 | 13 | | 0.055854 |
| 5 6 | 3 1 | 15 | | 0.069540 |
| 5 6 | 5 1 | 17 | | -0.042623 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | 0.830717 |
| 5 5 2 1 | 2 6 1 1 | 6 6 | (-) 766 | -0.516453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.027913
Printed all double excitations greater than 0.198043
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0753822282 2.0512547735
2 0.6511551184 17.7188321083
3 1.1123647732 30.2689852261
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.997888791539964
@@ 3 2 -198.422115901272804
@@ 3 3 -197.960906246484456
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.0513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.5833 %
Double Excitation Contribution : 14.4167 %
||T1||/||T2|| : 2.4365
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 14 | | 0.922767 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.357546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.185022
Printed all double excitations greater than 0.075939
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7188 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.0088 %
Double Excitation Contribution : 85.9912 %
||T1||/||T2|| : 0.4036
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 7 | | -0.102455 |
| 5 7 | 1 1 | 14 | | -0.355288 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.896503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.074857
Printed all double excitations greater than 0.185463
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.2690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6628 %
Double Excitation Contribution : 99.3372 %
||T1||/||T2|| : 0.0817
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 6 | | 0.033648 |
| 1 3 | 2 1 | 7 | | -0.048006 |
| 5 7 | 1 1 | 14 | | -0.035704 |
| 5 7 | 3 1 | 16 | | -0.033399 |
| 5 7 | 5 1 | 18 | | 0.019842 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.767894 |
| 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.616893 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.016282
Printed all double excitations greater than 0.199336
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0456575784 1.2424059069
2 0.5762289702 15.6799879014
3 1.0795979358 29.3773542222
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.027613441355157
@@ 3 2 -198.497042049501857
@@ 3 3 -197.993673083958356
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.2424 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1030 %
Double Excitation Contribution (+/-): 0.1129 % / 2.7840 %
||T1||/||T2|| : 5.7895
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 14 | | 0.981646 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.151267 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.197082
Printed all double excitations greater than 0.034041
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.1712 %
Double Excitation Contribution (+/-): 1.3223 % / 69.5065 %
||T1||/||T2|| : 0.6418
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 7 | | 0.188133 |
| 5 7 | 1 1 | 14 | | 0.496674 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.809350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.108021
Printed all double excitations greater than 0.168320
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.3774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9479 %
Double Excitation Contribution (+/-): 0.3852 % / 97.6669 %
||T1||/||T2|| : 0.1409
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 6 | | -0.052323 |
| 1 3 | 2 1 | 7 | | 0.076792 |
| 5 7 | 1 1 | 14 | | 0.055854 |
| 5 7 | 3 1 | 16 | | 0.069540 |
| 5 7 | 5 1 | 18 | | -0.042623 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | 0.830717 |
| 3 5 5 1 | 1 1 1 2 | 12 7 | (-) 791 | -0.516453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.027913
Printed all double excitations greater than 0.198043
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1272
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2411011544 6.5606961462
2 0.7438709987 20.2417595471
3 1.4601607580 39.7329953939
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.832169865304451
@@ 4 2 -198.329400021060053
@@ 4 3 -197.613110261731237
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0175 %
Double Excitation Contribution : 99.9825 %
||T1||/||T2|| : 0.0132
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.005556 |
| 3 2 | 1 1 | 3 | | -0.005556 |
| 6 7 | 1 1 | 10 | | 0.006835 |
| 6 7 | 2 1 | 11 | | 0.002654 |
| 7 6 | 1 1 | 8 | | 0.006835 |
| 7 6 | 2 1 | 9 | | 0.002654 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.795155 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | -0.598024 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.002644
Printed all double excitations greater than 0.199983
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.2418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0791 %
Double Excitation Contribution : 99.9209 %
||T1||/||T2|| : 0.0281
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.015606 |
| 3 2 | 1 1 | 3 | | 0.015606 |
| 6 7 | 1 1 | 10 | | 0.011488 |
| 7 6 | 1 1 | 8 | | 0.011488 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.579384 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.777239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.005625
Printed all double excitations greater than 0.199921
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.7330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7964 %
Double Excitation Contribution : 5.2036 %
||T1||/||T2|| : 4.2682
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.658329 |
| 3 2 | 1 1 | 3 | | -0.658334 |
| 6 7 | 1 1 | 10 | | 0.201433 |
| 7 6 | 1 1 | 8 | | -0.201436 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | -0.070644 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | 0.070644 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | -0.116381 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | 0.116381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.194727
Printed all double excitations greater than 0.045623
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2533
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2371278887 6.4525780860
2 0.6577864201 17.8992790053
3 1.4074981530 38.2999730169
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.836143131027484
@@ 4 2 -198.415484599621493
@@ 4 3 -197.665772866687348
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0681 %
Double Excitation Contribution (+/-): 0.0314 % / 99.9005 %
||T1||/||T2|| : 0.0261
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.010105 |
| 3 2 | 1 1 | 3 | | -0.010105 |
| 6 7 | 1 1 | 10 | | -0.014084 |
| 6 7 | 2 1 | 11 | | -0.005497 |
| 7 6 | 1 1 | 8 | | 0.014084 |
| 7 6 | 2 1 | 9 | | 0.005497 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.813690 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.571440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.005221
Printed all double excitations greater than 0.199932
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2800 %
Double Excitation Contribution (+/-): 0.0645 % / 99.6555 %
||T1||/||T2|| : 0.0530
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.029721 |
| 3 2 | 1 1 | 3 | | 0.029721 |
| 6 7 | 1 1 | 10 | | -0.020954 |
| 7 6 | 1 1 | 8 | | 0.020954 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.551735 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.795804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.010583
Printed all double excitations greater than 0.199720
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.3000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2579 %
Double Excitation Contribution (+/-): 0.1475 % / 1.5946 %
||T1||/||T2|| : 7.5102
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.638902 |
| 3 2 | 1 1 | 3 | | 0.638902 |
| 6 7 | 1 1 | 10 | | 0.288029 |
| 7 6 | 1 1 | 8 | | 0.288030 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | -0.057505 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | 0.057505 |
| 8 6 2 1 | 1 1 1 2 | 5 3 | (-) 668 | -0.032288 |
| 7 5 1 2 | 1 2 2 1 | 3 6 | (-) 723 | 0.032288 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.047387 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.047387 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9977
Printed all single excitations greater than 0.198250
Printed all double excitations greater than 0.026398
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1468
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5008769649 13.6295555325
2 0.7332369630 19.9523927178
3 0.7762498956 21.1228341509
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.572394054867146
@@ 5 2 -198.340034056692673
@@ 5 3 -198.297021124162711
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6376 %
Double Excitation Contribution : 7.3624 %
||T1||/||T2|| : 3.5472
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 | | 0.934933 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | -0.108801 |
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.119918 |
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.121429 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.121429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.192497
Printed all double excitations greater than 0.054268
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0808 %
Double Excitation Contribution : 99.9192 %
||T1||/||T2|| : 0.0284
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | 0.015764 |
| 3 7 | 1 1 | 24 | | -0.015764 |
| 6 2 | 1 1 | 13 | | 0.011633 |
| 7 3 | 1 1 | 15 | | -0.011633 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.685178 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | -0.685178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.005684
Printed all double excitations greater than 0.199919
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.1228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.9260 %
Double Excitation Contribution : 94.0740 %
||T1||/||T2|| : 0.2510
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 1 | 1 | | -0.209016 |
| 5 1 | 1 2 | 7 | | -0.121967 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.651672 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.651672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9528
Printed all single excitations greater than 0.048687
Printed all double excitations greater than 0.193984
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2911
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
3 1.21112635D+00 1.06763276D-01 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.08533020
2 0.95348512
3 1.21112635
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 0.10676328
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0850215407 2.3135538103
2 0.2518245091 6.8524934704
3 0.9427419873 25.6533144273
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.988249479011301
@@ 5 2 -198.821446510624440
@@ 5 3 -198.130529032416376
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.3136 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6150 %
Double Excitation Contribution (+/-): 0.0857 % / 0.2993 %
||T1||/||T2|| : 16.0859
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 | | 0.993922 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.014253 |
| 5 1 1 1 | 1 2 1 2 | 1 7 | (-) 151 | -0.013140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.199615
Printed all double excitations greater than 0.012409
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8525 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2188 %
Double Excitation Contribution (+/-): 0.0308 % / 99.7505 %
||T1||/||T2|| : 0.0468
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | -0.014284 |
| 3 7 | 1 1 | 24 | | -0.014284 |
| 5 1 | 1 1 | 1 | | -0.012867 |
| 5 1 | 1 2 | 7 | | -0.035861 |
| 6 2 | 1 1 | 13 | | 0.010927 |
| 7 3 | 1 1 | 15 | | 0.010927 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.703005 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.703005 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.009354
Printed all double excitations greater than 0.199781
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.6533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1269 %
Double Excitation Contribution (+/-): 0.0991 % / 3.7740 %
||T1||/||T2|| : 4.9819
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 1 | 1 | | 0.973070 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.171636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.196089
Printed all double excitations greater than 0.039360
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1164894523 3.1698392420
2 0.6074099830 16.5284664207
3 1.0972216055 29.8569186711
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.956781567453220
@@ 6 2 -198.465861036704297
@@ 6 3 -197.976049414203118
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.6563 %
Double Excitation Contribution : 21.3437 %
||T1||/||T2|| : 1.9197
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 5 | | 0.884812 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.443738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.177377
Printed all double excitations greater than 0.092398
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.5864 %
Double Excitation Contribution : 78.4136 %
||T1||/||T2|| : 0.5247
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 15 | | -0.105298 |
| 5 2 | 1 1 | 5 | | -0.448722 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.855617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.092922
Printed all double excitations greater than 0.177103
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.8569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6869 %
Double Excitation Contribution : 99.3131 %
||T1||/||T2|| : 0.0832
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 14 | | 0.040200 |
| 1 6 | 2 1 | 15 | | -0.051938 |
| 1 6 | 3 1 | 16 | | -0.019400 |
| 5 2 | 1 1 | 5 | | -0.031775 |
| 5 2 | 3 1 | 7 | | -0.027723 |
| 5 2 | 5 1 | 9 | | 0.017536 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.692883 |
| 1 1 6 1 | 3 1 1 2 | 16 6 | 586 | 0.705161 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.016576
Printed all double excitations greater than 0.199312
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1039201562 2.8278112980
2 0.5221641942 14.2088105082
3 1.1152465315 30.3474018579
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.969350863500551
@@ 6 2 -198.551106825549255
@@ 6 3 -197.958024488201431
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5032 %
Double Excitation Contribution (+/-): 0.0937 % / 4.4031 %
||T1||/||T2|| : 4.6085
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 5 | | 0.973947 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.198754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.195452
Printed all double excitations greater than 0.042411
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2088 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 42.2104 %
Double Excitation Contribution (+/-): 0.9959 % / 56.7937 %
||T1||/||T2|| : 0.8546
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 15 | | -0.187711 |
| 5 2 | 1 1 | 5 | | -0.614832 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.729487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.129939
Printed all double excitations greater than 0.152039
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.3474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.6210 %
Double Excitation Contribution (+/-): 0.4202 % / 96.9588 %
||T1||/||T2|| : 0.1641
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 14 | | 0.086179 |
| 1 6 | 2 1 | 15 | | -0.107219 |
| 1 6 | 3 1 | 16 | | -0.037098 |
| 5 2 | 3 1 | 7 | | -0.055402 |
| 5 2 | 5 1 | 9 | | 0.036652 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.672309 |
| 1 1 6 1 | 3 1 1 2 | 16 6 | (-) 586 | -0.708163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.032379
Printed all double excitations greater than 0.197362
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1164894523 3.1698392420
2 0.6074099830 16.5284664207
3 1.0972216055 29.8569186711
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.956781567453220
@@ 7 2 -198.465861036704297
@@ 7 3 -197.976049414203118
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.6563 %
Double Excitation Contribution : 21.3437 %
||T1||/||T2|| : 1.9197
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 6 | | 0.884812 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.443738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.177377
Printed all double excitations greater than 0.092398
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.5864 %
Double Excitation Contribution : 78.4136 %
||T1||/||T2|| : 0.5247
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 16 | | -0.105298 |
| 5 3 | 1 1 | 6 | | -0.448722 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.855617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.092922
Printed all double excitations greater than 0.177103
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.8569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6869 %
Double Excitation Contribution : 99.3131 %
||T1||/||T2|| : 0.0832
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 15 | | 0.040200 |
| 1 7 | 2 1 | 16 | | -0.051938 |
| 1 7 | 3 1 | 17 | | -0.019400 |
| 5 3 | 1 1 | 6 | | -0.031775 |
| 5 3 | 3 1 | 8 | | -0.027723 |
| 5 3 | 5 1 | 10 | | 0.017536 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.692883 |
| 7 1 1 1 | 2 3 1 2 | 2 8 | 819 | 0.705161 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.016576
Printed all double excitations greater than 0.199312
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1039201562 2.8278112980
2 0.5221641942 14.2088105082
3 1.1152465315 30.3474018579
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.969350863500551
@@ 7 2 -198.551106825549255
@@ 7 3 -197.958024488201431
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5032 %
Double Excitation Contribution (+/-): 0.0937 % / 4.4031 %
||T1||/||T2|| : 4.6085
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 6 | | 0.973947 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.198754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.195452
Printed all double excitations greater than 0.042411
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2088 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 42.2104 %
Double Excitation Contribution (+/-): 0.9959 % / 56.7937 %
||T1||/||T2|| : 0.8546
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 16 | | -0.187711 |
| 5 3 | 1 1 | 6 | | -0.614832 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.729487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.129939
Printed all double excitations greater than 0.152039
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.3474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.6210 %
Double Excitation Contribution (+/-): 0.4202 % / 96.9588 %
||T1||/||T2|| : 0.1641
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 15 | | 0.086179 |
| 1 7 | 2 1 | 16 | | -0.107219 |
| 1 7 | 3 1 | 17 | | -0.037098 |
| 5 3 | 3 1 | 8 | | -0.055402 |
| 5 3 | 5 1 | 10 | | 0.036652 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.672309 |
| 7 1 1 1 | 2 3 1 2 | 2 8 | (-) 819 | -0.708163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.032379
Printed all double excitations greater than 0.197362
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1272
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2490122273 6.7759673896
2 0.7332369630 19.9523927181
3 1.4053823393 38.2423987975
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.824258792434620
@@ 8 2 -198.340034056683720
@@ 8 3 -197.667888680384749
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0186 %
Double Excitation Contribution : 99.9814 %
||T1||/||T2|| : 0.0136
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | -0.007300 |
| 3 6 | 1 1 | 8 | | 0.007300 |
| 6 3 | 1 1 | 5 | | 0.005460 |
| 7 2 | 1 1 | 3 | | -0.005461 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.703853 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.703853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.002726
Printed all double excitations greater than 0.199981
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0808 %
Double Excitation Contribution : 99.9192 %
||T1||/||T2|| : 0.0284
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.015764 |
| 3 6 | 1 1 | 8 | | 0.015764 |
| 6 3 | 1 1 | 5 | | 0.011633 |
| 7 2 | 1 1 | 3 | | 0.011633 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.685178 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.685178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.005684
Printed all double excitations greater than 0.199919
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.2424 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6429 %
Double Excitation Contribution : 4.3571 %
||T1||/||T2|| : 4.6852
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.678671 |
| 3 6 | 1 1 | 8 | | -0.678677 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | -0.103133 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | 0.103133 |
| 6 4 1 2 | 1 1 2 1 | 3 5 | 354 | -0.047717 |
| 7 1 1 2 | 1 2 2 1 | 3 6 | 734 | 0.047717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.195594
Printed all double excitations greater than 0.041748
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2533
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2506654058 6.8209526665
2 0.6445283846 17.5385095081
3 1.3605342755 37.0220209007
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.822605613875254
@@ 8 2 -198.428742635098189
@@ 8 3 -197.712736744243443
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8210 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0733 %
Double Excitation Contribution (+/-): 0.0307 % / 99.8960 %
||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 7 | 1 1 | 10 | | -0.014445 |
| 3 6 | 1 1 | 8 | | -0.014444 |
| 6 3 | 1 1 | 5 | | 0.010847 |
| 7 2 | 1 1 | 3 | | 0.010847 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.703558 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.703558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.005413
Printed all double excitations greater than 0.199927
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5385 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2809 %
Double Excitation Contribution (+/-): 0.0653 % / 99.6539 %
||T1||/||T2|| : 0.0531
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.029153 |
| 3 6 | 1 1 | 8 | | -0.029153 |
| 6 3 | 1 1 | 5 | | 0.021821 |
| 7 2 | 1 1 | 3 | | -0.021821 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.684254 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.684254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.010599
Printed all double excitations greater than 0.199719
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.0220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6052 %
Double Excitation Contribution (+/-): 0.2304 % / 1.1644 %
||T1||/||T2|| : 8.4080
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.673633 |
| 3 6 | 1 1 | 8 | | 0.673697 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.046536 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.046527 |
| 1 3 6 1 | 1 1 1 2 | 14 3 | (-) 327 | -0.024137 |
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.025394 |
| 6 4 1 2 | 1 1 2 1 | 3 5 | (-) 354 | 0.036631 |
| 3 2 5 1 | 2 1 1 2 | 13 3 | (-) 687 | -0.024139 |
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.025392 |
| 7 1 1 2 | 1 2 2 1 | 3 6 | (-) 734 | 0.036626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.198600
Printed all double excitations greater than 0.023620
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 24
Number of t2 amplitudes : 1517
Total number of amplitudes in ccsd : 1541
Iter. 1: Coupled cluster RSTAR energy : -199.0732710197173958
Iter. 1: Coupled cluster CC3 energy : -199.0884345952726449
Iter. 2: Coupled cluster CC3 energy : -199.0871413701191557
Iter. 3: Coupled cluster CC3 energy : -199.0898720353928013
Iter. 4: Coupled cluster CC3 energy : -199.0900582783492325
Iter. 5: Coupled cluster CC3 energy : -199.0900076208816074
Iter. 6: Coupled cluster CC3 energy : -199.0900581588107912
Iter. 7: Coupled cluster CC3 energy : -199.0900338743009286
Iter. 8: Coupled cluster CC3 energy : -199.0900473616805186
Iter. 9: Coupled cluster CC3 energy : -199.0900444339112312
Iter. 10: Coupled cluster CC3 energy : -199.0900444707289125
Iter. 11: Coupled cluster CC3 energy : -199.0900437815391797
Iter. 12: Coupled cluster CC3 energy : -199.0900440140175931
Iter. 13: Coupled cluster CC3 energy : -199.0900439658277321
Iter. 14: Coupled cluster CC3 energy : -199.0900439349648252
Iter. 15: Coupled cluster CC3 energy : -199.0900439613933770
Iter. 16: Coupled cluster CC3 energy : -199.0900439991484348
Iter. 17: Coupled cluster CC3 energy : -199.0900440031468008
CC3 energy converged to within 0.10D-07 is -199.090044003147
Final 2-norm of the CC vector function: 2.97399831D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.6303546308
Total RSTAR energy: -199.0732710197
Total CC3 energy: -199.0900440031
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1541
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.648108
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1393361304 3.7915289792
2 0.1437159521 3.9107099897
3 0.5503175871 14.9749032992
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.950707872728174
@@ 1 2 -198.946328051046009
@@ 1 3 -198.539726416077684
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0270 %
Double Excitation Contribution : 99.9730 %
||T1||/||T2|| : 0.0164
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | -0.006611 |
| 3 3 | 1 1 | 13 | | 0.006611 |
| 6 6 | 1 1 | 21 | | 0.008479 |
| 6 6 | 2 1 | 22 | | 0.003775 |
| 7 7 | 1 1 | 23 | | -0.008479 |
| 7 7 | 2 1 | 24 | | -0.003775 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.573607 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.573607 |
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.402546 |
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.402546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.003283
Printed all double excitations greater than 0.199973
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.9107 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0516 %
Double Excitation Contribution : 99.9484 %
||T1||/||T2|| : 0.0227
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.006852 |
| 3 3 | 1 1 | 13 | | 0.006852 |
| 5 5 | 1 1 | 15 | | 0.015159 |
| 6 6 | 1 1 | 21 | | -0.008591 |
| 7 7 | 1 1 | 23 | | -0.008591 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.561021 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.561021 |
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | 0.419345 |
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.419345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.004542
Printed all double excitations greater than 0.199948
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.8402 %
Double Excitation Contribution : 92.1598 %
||T1||/||T2|| : 0.2917
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 7 | | -0.120559 |
| 5 5 | 1 1 | 15 | | 0.246574 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.223197 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.223197 |
| 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.746025 |
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.328515 |
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.328515 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.056001
Printed all double excitations greater than 0.192000
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= 0.550318
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141438 3.848712
2 0.145757 3.966237
3 0.553421 15.059350
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= 0.553421
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141373 3.846944
2 0.145693 3.964508
3 0.553329 15.056854
Converged root to diff. 0.000092 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -198.536714800162258
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8469 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 2 | 1 1 | 11 | | -0.006649 |
| 3 3 | 1 1 | 13 | | 0.006649 |
| 6 6 | 1 1 | 21 | | 0.008521 |
| 6 6 | 2 1 | 22 | | 0.003770 |
| 7 7 | 1 1 | 23 | | -0.008521 |
| 7 7 | 2 1 | 24 | | -0.003770 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.573018 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.573018 |
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.403373 |
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.403373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
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 : 3.9645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0517 %
Double Excitation Contribution : 99.9483 %
||T1||/||T2|| : 0.0228
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.006884 |
| 3 3 | 1 1 | 13 | | 0.006884 |
| 5 5 | 1 1 | 15 | | 0.015158 |
| 6 6 | 1 1 | 21 | | -0.008618 |
| 7 7 | 1 1 | 23 | | -0.008618 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.560685 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.560685 |
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | 0.419794 |
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.419794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.004550
Printed all double excitations greater than 0.199948
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.0048 %
Double Excitation Contribution : 91.9952 %
||T1||/||T2|| : 0.2950
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 7 | | -0.122258 |
| 5 5 | 1 1 | 15 | | 0.248983 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.218441 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.218441 |
| 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.753572 |
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.321812 |
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.321812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.056586
Printed all double excitations greater than 0.191828
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= 0.145693
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.149282 4.062157
2 0.153400 4.174239
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= 0.153400
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.149144 4.058418
2 0.153266 4.170582
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= 0.153266
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.149147 4.058483
2 0.153268 4.170645
Converged root to diff. -0.000002 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -198.936775597048040
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0278 %
Double Excitation Contribution : 99.9722 %
||T1||/||T2|| : 0.0167
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | -0.006761 |
| 3 3 | 1 1 | 13 | | 0.006761 |
| 6 6 | 1 1 | 21 | | 0.008620 |
| 6 6 | 2 1 | 22 | | 0.003755 |
| 7 7 | 1 1 | 23 | | -0.008620 |
| 7 7 | 2 1 | 24 | | -0.003755 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.571020 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.571020 |
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.406169 |
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.406169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.003336
Printed all double excitations greater than 0.199972
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.1706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0526 %
Double Excitation Contribution : 99.9474 %
||T1||/||T2|| : 0.0229
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.007001 |
| 3 3 | 1 1 | 13 | | 0.007001 |
| 5 5 | 1 1 | 15 | | 0.015208 |
| 6 6 | 1 1 | 21 | | -0.008716 |
| 7 7 | 1 1 | 23 | | -0.008716 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.559514 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.559514 |
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | 0.421351 |
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.421351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.004585
Printed all double excitations greater than 0.199947
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.149147
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.149220 4.060483
Converged root to diff. -0.000074 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -198.940823993412721
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0278 %
Double Excitation Contribution : 99.9722 %
||T1||/||T2|| : 0.0167
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | -0.006761 |
| 3 3 | 1 1 | 13 | | 0.006761 |
| 6 6 | 1 1 | 21 | | 0.008620 |
| 6 6 | 2 1 | 22 | | 0.003755 |
| 7 7 | 1 1 | 23 | | -0.008620 |
| 7 7 | 2 1 | 24 | | -0.003755 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.571020 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.571020 |
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.406169 |
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.406169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.003336
Printed all double excitations greater than 0.199972
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3058
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.380391
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8397083357 22.8496261472
2 1.2658382399 34.4452106943
3 1.3247163879 36.0473666006
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.250335667441675
@@ 1 2 -197.824205763220561
@@ 1 3 -197.765327615237936
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.8496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4981 %
Double Excitation Contribution (+/-): 0.1073 % / 3.3946 %
||T1||/||T2|| : 5.2494
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | 0.976077 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.157229 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.196467
Printed all double excitations greater than 0.037427
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.4452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.2139 %
Double Excitation Contribution (+/-): 1.3981 % / 66.3880 %
||T1||/||T2|| : 0.6894
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.157665 |
| 2 2 | 1 1 | 11 | | 0.143631 |
| 3 3 | 1 1 | 13 | | 0.143631 |
| 5 5 | 1 1 | 15 | | 0.458366 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | -0.789484 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9484
Printed all single excitations greater than 0.113515
Printed all double excitations greater than 0.164665
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.0474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6920 %
Double Excitation Contribution (+/-): 0.2354 % / 3.0726 %
||T1||/||T2|| : 5.4064
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.592312 |
| 3 3 | 1 1 | 13 | | 0.592312 |
| 6 6 | 1 1 | 21 | | 0.337305 |
| 7 7 | 1 1 | 23 | | 0.337305 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.070651 |
| 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | 0.070651 |
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.102629 |
| 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | -0.046232 |
| 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | -0.046232 |
| 5 6 2 1 | 1 1 1 2 | 5 3 | (-) 1084 | 0.039359 |
| 5 7 3 1 | 1 1 1 2 | 6 3 | (-) 1279 | 0.039359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.196664
Printed all double excitations greater than 0.036376
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= 1.324716
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.839903 22.854917
2 1.267422 34.488305
3 1.324901 36.052383
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= 1.324901
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.839902 22.854907
2 1.267417 34.488174
3 1.324901 36.052378
Converged root to diff. 0.000000 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -197.765143447931393
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.8549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5127 %
Double Excitation Contribution (+/-): 0.1073 % / 3.3800 %
||T1||/||T2|| : 5.2608
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | 0.976147 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.156814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.196482
Printed all double excitations greater than 0.037349
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.4882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.3387 %
Double Excitation Contribution (+/-): 1.3949 % / 66.2664 %
||T1||/||T2|| : 0.6913
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.157885 |
| 2 2 | 1 1 | 11 | | 0.146482 |
| 3 3 | 1 1 | 13 | | 0.146482 |
| 5 5 | 1 1 | 15 | | 0.456965 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | -0.788492 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9478
Printed all single excitations greater than 0.113734
Printed all double excitations greater than 0.164513
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.0524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6648 %
Double Excitation Contribution (+/-): 0.2343 % / 3.1008 %
||T1||/||T2|| : 5.3836
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.592079 |
| 3 3 | 1 1 | 13 | | 0.592079 |
| 6 6 | 1 1 | 21 | | 0.337211 |
| 7 7 | 1 1 | 23 | | 0.337211 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.069935 |
| 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | 0.069935 |
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.105363 |
| 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | -0.045955 |
| 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | -0.045955 |
| 5 6 2 1 | 1 1 1 2 | 5 3 | (-) 1084 | 0.038981 |
| 5 7 3 1 | 1 1 1 2 | 6 3 | (-) 1279 | 0.038981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.196637
Printed all double excitations greater than 0.036525
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= 1.267417
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.840098 22.860241
2 1.268996 34.531128
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= 1.268996
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.840095 22.860155
2 1.268957 34.530076
Converged root to diff. 0.000039 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -197.821087020406168
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.8602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5270 %
Double Excitation Contribution (+/-): 0.1073 % / 3.3657 %
||T1||/||T2|| : 5.2719
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | 0.976216 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.156410 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.196496
Printed all double excitations greater than 0.037272
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.5301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.4732 %
Double Excitation Contribution (+/-): 1.3908 % / 66.1360 %
||T1||/||T2|| : 0.6935
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.158080 |
| 2 2 | 1 1 | 11 | | 0.149445 |
| 3 3 | 1 1 | 13 | | 0.149445 |
| 5 5 | 1 1 | 15 | | 0.455485 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | -0.787405 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9472
Printed all single excitations greater than 0.113970
Printed all double excitations greater than 0.164349
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.840095
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.841411 22.895969
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.841411
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.841410 22.895941
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -198.248633636235098
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.8959 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6213 %
Double Excitation Contribution (+/-): 0.1074 % / 3.2713 %
||T1||/||T2|| : 5.3477
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | 0.976669 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.153701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.196592
Printed all double excitations greater than 0.036762
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.112365
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0657603971 1.7894314320
2 0.5398473563 14.6899938280
3 0.9966153547 27.1192833263
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.024283606019111
@@ 2 2 -198.550196646810491
@@ 2 3 -198.093428648445695
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.9273 %
Double Excitation Contribution : 21.0727 %
||T1||/||T2|| : 1.9353
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 13 | | 0.886170 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.440259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.177682
Printed all double excitations greater than 0.091810
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.0825 %
Double Excitation Contribution : 81.9175 %
||T1||/||T2|| : 0.4698
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 6 | | -0.090794 |
| 5 6 | 1 1 | 13 | | -0.413014 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.879972 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.085047
Printed all double excitations greater than 0.181017
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.1193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5166 %
Double Excitation Contribution : 99.4834 %
||T1||/||T2|| : 0.0721
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 5 | | 0.028730 |
| 1 2 | 2 1 | 6 | | -0.039780 |
| 5 6 | 1 1 | 13 | | -0.036265 |
| 5 6 | 3 1 | 15 | | -0.029109 |
| 5 6 | 5 1 | 17 | | 0.017579 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.778556 |
| 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.605907 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.014375
Printed all double excitations greater than 0.199483
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= 0.996615
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.066340 1.805216
2 0.543661 14.793762
3 0.999401 27.195077
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= 0.999401
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.066327 1.804848
2 0.543573 14.791377
3 0.999336 27.193306
Converged root to diff. 0.000065 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -198.090708356207330
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.8048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.1483 %
Double Excitation Contribution : 20.8517 %
||T1||/||T2|| : 1.9483
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 13 | | 0.887414 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.437785 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.177931
Printed all double excitations greater than 0.091327
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7914 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.9959 %
Double Excitation Contribution : 82.0041 %
||T1||/||T2|| : 0.4685
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 6 | | -0.091223 |
| 5 6 | 1 1 | 13 | | -0.411809 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.880123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.084843
Printed all double excitations greater than 0.181112
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.1933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5216 %
Double Excitation Contribution : 99.4784 %
||T1||/||T2|| : 0.0724
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 5 | | 0.028837 |
| 1 2 | 2 1 | 6 | | -0.040017 |
| 5 6 | 1 1 | 13 | | -0.036509 |
| 5 6 | 3 1 | 15 | | -0.029179 |
| 5 6 | 5 1 | 17 | | 0.017623 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.778052 |
| 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.606412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.014444
Printed all double excitations greater than 0.199478
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= 0.543573
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.068368 1.860389
2 0.556206 15.135146
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= 0.556206
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.068315 1.858943
2 0.555902 15.126870
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= 0.555902
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.068316 1.858976
2 0.555910 15.127077
Converged root to diff. -0.000008 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.534134125758868
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.8590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.8690 %
Double Excitation Contribution : 20.1310 %
||T1||/||T2|| : 1.9918
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 13 | | 0.891454 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.429618 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.178739
Printed all double excitations greater than 0.089735
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.6840 %
Double Excitation Contribution : 82.3160 %
||T1||/||T2|| : 0.4635
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 6 | | -0.092636 |
| 5 6 | 1 1 | 13 | | -0.407486 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.880823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.084105
Printed all double excitations greater than 0.181456
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.068316
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.070150 1.908876
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.070150
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.070144 1.908708
Converged root to diff. 0.000006 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -199.019900278857193
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.9087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.4717 %
Double Excitation Contribution : 19.5283 %
||T1||/||T2|| : 2.0300
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 13 | | 0.894820 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.422663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.179412
Printed all double excitations greater than 0.088382
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.079598
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0423417531 1.1521777118
2 0.4580214732 12.4633982849
3 0.9610774416 26.1522475189
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.047702250044466
@@ 2 2 -198.632022529902542
@@ 2 3 -198.128966561545269
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.1522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5853 %
Double Excitation Contribution (+/-): 0.1037 % / 4.3110 %
||T1||/||T2|| : 4.6531
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 13 | | 0.974045 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.194350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.195535
Printed all double excitations greater than 0.042022
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4634 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.2565 %
Double Excitation Contribution (+/-): 1.1762 % / 63.5673 %
||T1||/||T2|| : 0.7379
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 6 | | 0.158740 |
| 5 6 | 1 1 | 13 | | 0.567353 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.779489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.118754
Printed all double excitations greater than 0.160927
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.1522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4596 %
Double Excitation Contribution (+/-): 0.3756 % / 98.1648 %
||T1||/||T2|| : 0.1217
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 5 | | -0.045164 |
| 1 2 | 2 1 | 6 | | 0.057910 |
| 5 6 | 1 1 | 13 | | 0.055501 |
| 5 6 | 3 1 | 15 | | 0.062080 |
| 5 6 | 5 1 | 17 | | -0.038950 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | 0.867082 |
| 5 5 2 1 | 2 6 1 1 | 6 6 | (-) 766 | -0.460329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.024163
Printed all double excitations greater than 0.198535
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= 0.961077
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.042760 1.163549
2 0.462126 12.575090
3 0.964164 26.236229
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= 0.964164
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.042750 1.163293
2 0.462022 12.572265
3 0.964087 26.234129
Converged root to diff. 0.000077 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -198.125957470895599
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.1633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6411 %
Double Excitation Contribution (+/-): 0.1038 % / 4.2552 %
||T1||/||T2|| : 4.6842
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 13 | | 0.974329 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.192957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.195592
Printed all double excitations greater than 0.041756
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.1721 %
Double Excitation Contribution (+/-): 1.1822 % / 63.6458 %
||T1||/||T2|| : 0.7366
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 6 | | 0.159769 |
| 5 6 | 1 1 | 13 | | 0.566190 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.779676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.118612
Printed all double excitations greater than 0.161032
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.2341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4746 %
Double Excitation Contribution (+/-): 0.3763 % / 98.1491 %
||T1||/||T2|| : 0.1223
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 5 | | -0.045331 |
| 1 2 | 2 1 | 6 | | 0.058605 |
| 5 6 | 1 1 | 13 | | 0.055872 |
| 5 6 | 3 1 | 15 | | 0.062174 |
| 5 6 | 5 1 | 17 | | -0.039003 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | 0.865372 |
| 5 5 2 1 | 2 6 1 1 | 6 6 | (-) 766 | -0.463249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.024287
Printed all double excitations greater than 0.198520
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= 0.462022
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.044337 1.206482
2 0.476488 12.965907
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= 0.476488
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.044298 1.205408
2 0.476126 12.956051
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= 0.476126
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.044299 1.205426
2 0.476135 12.956289
Converged root to diff. -0.000009 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.613909130085744
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.2054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8314 %
Double Excitation Contribution (+/-): 0.1041 % / 4.0645 %
||T1||/||T2|| : 4.7947
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 13 | | 0.975295 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.188125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.195787
Printed all double excitations greater than 0.040834
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.7959 %
Double Excitation Contribution (+/-): 1.2025 % / 64.0016 %
||T1||/||T2|| : 0.7305
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 6 | | 0.163409 |
| 5 6 | 1 1 | 13 | | 0.561363 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.780876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.117976
Printed all double excitations greater than 0.161498
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.044299
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.045464 1.237127
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.045464
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.045463 1.237119
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 -199.044580716268570
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.2371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9577 %
Double Excitation Contribution (+/-): 0.1044 % / 3.9379 %
||T1||/||T2|| : 4.8722
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 13 | | 0.975937 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.184846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.195916
Printed all double excitations greater than 0.040211
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.112365
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0657603971 1.7894314320
2 0.5398473563 14.6899938280
3 0.9966153547 27.1192833263
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.024283606019111
@@ 3 2 -198.550196646810491
@@ 3 3 -198.093428648445695
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.9273 %
Double Excitation Contribution : 21.0727 %
||T1||/||T2|| : 1.9353
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 14 | | 0.886170 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.440259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.177682
Printed all double excitations greater than 0.091810
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.0825 %
Double Excitation Contribution : 81.9175 %
||T1||/||T2|| : 0.4698
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 7 | | -0.090794 |
| 5 7 | 1 1 | 14 | | -0.413014 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.879972 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.085047
Printed all double excitations greater than 0.181017
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.1193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5166 %
Double Excitation Contribution : 99.4834 %
||T1||/||T2|| : 0.0721
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 6 | | 0.028730 |
| 1 3 | 2 1 | 7 | | -0.039780 |
| 5 7 | 1 1 | 14 | | -0.036265 |
| 5 7 | 3 1 | 16 | | -0.029109 |
| 5 7 | 5 1 | 18 | | 0.017579 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.778556 |
| 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.605907 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.014375
Printed all double excitations greater than 0.199483
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= 0.996615
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.066340 1.805216
2 0.543661 14.793762
3 0.999401 27.195077
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= 0.999401
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.066327 1.804848
2 0.543573 14.791377
3 0.999336 27.193306
Converged root to diff. 0.000065 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -198.090708356207330
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.8048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.1483 %
Double Excitation Contribution : 20.8517 %
||T1||/||T2|| : 1.9483
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 14 | | 0.887414 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.437785 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.177931
Printed all double excitations greater than 0.091327
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7914 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.9959 %
Double Excitation Contribution : 82.0041 %
||T1||/||T2|| : 0.4685
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 7 | | -0.091223 |
| 5 7 | 1 1 | 14 | | -0.411809 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.880123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.084843
Printed all double excitations greater than 0.181112
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.1933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5216 %
Double Excitation Contribution : 99.4784 %
||T1||/||T2|| : 0.0724
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 6 | | 0.028837 |
| 1 3 | 2 1 | 7 | | -0.040017 |
| 5 7 | 1 1 | 14 | | -0.036509 |
| 5 7 | 3 1 | 16 | | -0.029179 |
| 5 7 | 5 1 | 18 | | 0.017623 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.778052 |
| 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.606412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.014444
Printed all double excitations greater than 0.199478
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= 0.543573
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.068368 1.860389
2 0.556206 15.135146
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= 0.556206
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.068315 1.858943
2 0.555902 15.126870
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= 0.555902
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.068316 1.858976
2 0.555910 15.127077
Converged root to diff. -0.000008 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.534134125758868
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.8590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.8690 %
Double Excitation Contribution : 20.1310 %
||T1||/||T2|| : 1.9918
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 14 | | 0.891454 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.429618 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.178739
Printed all double excitations greater than 0.089735
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.6840 %
Double Excitation Contribution : 82.3160 %
||T1||/||T2|| : 0.4635
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 7 | | -0.092636 |
| 5 7 | 1 1 | 14 | | -0.407486 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.880823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.084105
Printed all double excitations greater than 0.181456
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.068316
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.070150 1.908876
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.070150
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.070144 1.908708
Converged root to diff. 0.000006 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -199.019900278857193
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.9087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.4717 %
Double Excitation Contribution : 19.5283 %
||T1||/||T2|| : 2.0300
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 14 | | 0.894820 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.422663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.179412
Printed all double excitations greater than 0.088382
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.079598
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0423417531 1.1521777118
2 0.4580214732 12.4633982849
3 0.9610774416 26.1522475189
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.047702250044466
@@ 3 2 -198.632022529902542
@@ 3 3 -198.128966561545269
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.1522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5853 %
Double Excitation Contribution (+/-): 0.1037 % / 4.3110 %
||T1||/||T2|| : 4.6531
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 14 | | 0.974045 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.194350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.195535
Printed all double excitations greater than 0.042022
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4634 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.2565 %
Double Excitation Contribution (+/-): 1.1762 % / 63.5673 %
||T1||/||T2|| : 0.7379
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 7 | | 0.158740 |
| 5 7 | 1 1 | 14 | | 0.567353 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.779489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.118754
Printed all double excitations greater than 0.160927
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.1522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4596 %
Double Excitation Contribution (+/-): 0.3756 % / 98.1648 %
||T1||/||T2|| : 0.1217
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 6 | | -0.045164 |
| 1 3 | 2 1 | 7 | | 0.057910 |
| 5 7 | 1 1 | 14 | | 0.055501 |
| 5 7 | 3 1 | 16 | | 0.062080 |
| 5 7 | 5 1 | 18 | | -0.038950 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | 0.867082 |
| 3 5 5 1 | 1 1 1 2 | 12 7 | (-) 791 | -0.460329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.024163
Printed all double excitations greater than 0.198535
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= 0.961077
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.042760 1.163549
2 0.462126 12.575090
3 0.964164 26.236229
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= 0.964164
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.042750 1.163293
2 0.462022 12.572265
3 0.964087 26.234129
Converged root to diff. 0.000077 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -198.125957470895599
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.1633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6411 %
Double Excitation Contribution (+/-): 0.1038 % / 4.2552 %
||T1||/||T2|| : 4.6842
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 14 | | 0.974329 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.192957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.195592
Printed all double excitations greater than 0.041756
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.1721 %
Double Excitation Contribution (+/-): 1.1822 % / 63.6458 %
||T1||/||T2|| : 0.7366
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 7 | | 0.159769 |
| 5 7 | 1 1 | 14 | | 0.566190 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.779676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.118612
Printed all double excitations greater than 0.161032
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.2341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4746 %
Double Excitation Contribution (+/-): 0.3763 % / 98.1491 %
||T1||/||T2|| : 0.1223
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 6 | | -0.045331 |
| 1 3 | 2 1 | 7 | | 0.058605 |
| 5 7 | 1 1 | 14 | | 0.055872 |
| 5 7 | 3 1 | 16 | | 0.062174 |
| 5 7 | 5 1 | 18 | | -0.039003 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | 0.865372 |
| 3 5 5 1 | 1 1 1 2 | 12 7 | (-) 791 | -0.463249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.024287
Printed all double excitations greater than 0.198520
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= 0.462022
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.044337 1.206482
2 0.476488 12.965907
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= 0.476488
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.044298 1.205408
2 0.476126 12.956051
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= 0.476126
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.044299 1.205426
2 0.476135 12.956289
Converged root to diff. -0.000009 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.613909130085744
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.2054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8314 %
Double Excitation Contribution (+/-): 0.1041 % / 4.0645 %
||T1||/||T2|| : 4.7947
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 14 | | 0.975295 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.188125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.195787
Printed all double excitations greater than 0.040834
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.7959 %
Double Excitation Contribution (+/-): 1.2025 % / 64.0016 %
||T1||/||T2|| : 0.7305
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 7 | | 0.163409 |
| 5 7 | 1 1 | 14 | | 0.561363 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.780876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.117976
Printed all double excitations greater than 0.161498
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.044299
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.045464 1.237127
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.045464
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.045463 1.237119
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 -199.044580716268570
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.2371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9577 %
Double Excitation Contribution (+/-): 0.1044 % / 3.9379 %
||T1||/||T2|| : 4.8722
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 14 | | 0.975937 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.184846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.195916
Printed all double excitations greater than 0.040211
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1272
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.460161
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1174802652 3.1968006324
2 0.4884870040 13.2924075465
3 1.4520336671 39.5118460024
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.972563737985837
@@ 4 2 -198.601556999180218
@@ 4 3 -197.638010336005607
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0125 %
Double Excitation Contribution : 99.9875 %
||T1||/||T2|| : 0.0112
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.004425 |
| 3 2 | 1 1 | 3 | | -0.004425 |
| 6 7 | 1 1 | 10 | | 0.005779 |
| 6 7 | 2 1 | 11 | | 0.002724 |
| 7 6 | 1 1 | 8 | | 0.005779 |
| 7 6 | 2 1 | 9 | | 0.002724 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.825875 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | -0.555028 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.002240
Printed all double excitations greater than 0.199987
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0229 %
Double Excitation Contribution : 99.9771 %
||T1||/||T2|| : 0.0151
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.008314 |
| 2 3 | 2 1 | 6 | | 0.003292 |
| 3 2 | 1 1 | 3 | | 0.008314 |
| 3 2 | 2 1 | 4 | | 0.003292 |
| 6 7 | 1 1 | 10 | | 0.005440 |
| 7 6 | 1 1 | 8 | | 0.005440 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.550004 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.820576 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.003029
Printed all double excitations greater than 0.199977
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.5118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5031 %
Double Excitation Contribution : 9.4969 %
||T1||/||T2|| : 3.0870
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.646416 |
| 3 2 | 1 1 | 3 | | -0.646420 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | -0.103580 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | 0.103579 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | -0.164147 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | 0.164146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.190266
Printed all double excitations greater than 0.061634
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= 1.452034
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117751 3.204157
2 0.489344 13.315714
3 1.452058 39.512503
Converged root to diff. -0.000024 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -197.637986187811009
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2042 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0126 %
Double Excitation Contribution : 99.9874 %
||T1||/||T2|| : 0.0112
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.004428 |
| 3 2 | 1 1 | 3 | | -0.004428 |
| 6 7 | 1 1 | 10 | | 0.005783 |
| 6 7 | 2 1 | 11 | | 0.002723 |
| 7 6 | 1 1 | 8 | | 0.005783 |
| 7 6 | 2 1 | 9 | | 0.002723 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.825696 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | -0.555293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.002242
Printed all double excitations greater than 0.199987
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3157 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0230 %
Double Excitation Contribution : 99.9770 %
||T1||/||T2|| : 0.0152
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.008336 |
| 2 3 | 2 1 | 6 | | 0.003293 |
| 3 2 | 1 1 | 3 | | 0.008336 |
| 3 2 | 2 1 | 4 | | 0.003293 |
| 6 7 | 1 1 | 10 | | 0.005458 |
| 7 6 | 1 1 | 8 | | 0.005458 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.550233 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.820362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.003036
Printed all double excitations greater than 0.199977
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.5125 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5144 %
Double Excitation Contribution : 9.4856 %
||T1||/||T2|| : 3.0891
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.646472 |
| 3 2 | 1 1 | 3 | | -0.646475 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | -0.103559 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | 0.103558 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | -0.164003 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | 0.164002 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.190278
Printed all double excitations greater than 0.061597
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= 0.489344
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.142703 3.883155
2 0.559994 15.238213
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= 0.559994
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141233 3.843150
2 0.556257 15.136515
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= 0.556257
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141312 3.845298
2 0.556458 15.142006
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= 0.556458
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141308 3.845182
2 0.556448 15.141707
Converged root to diff. 0.000011 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.533596480102290
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0137 %
Double Excitation Contribution : 99.9863 %
||T1||/||T2|| : 0.0117
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.004713 |
| 3 2 | 1 1 | 3 | | -0.004713 |
| 6 7 | 1 1 | 10 | | 0.006035 |
| 6 7 | 2 1 | 11 | | 0.002675 |
| 7 6 | 1 1 | 8 | | 0.006035 |
| 7 6 | 2 1 | 9 | | 0.002675 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.813661 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | -0.572672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.002337
Printed all double excitations greater than 0.199986
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0339 %
Double Excitation Contribution : 99.9661 %
||T1||/||T2|| : 0.0184
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.010178 |
| 3 2 | 1 1 | 3 | | 0.010178 |
| 6 7 | 1 1 | 10 | | 0.006994 |
| 7 6 | 1 1 | 8 | | 0.006994 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.564458 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.805399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.003682
Printed all double excitations greater than 0.199966
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.141308
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.149359 4.064277
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.149359
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.149215 4.060351
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.149215
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.149218 4.060421
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 -198.940826266154801
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0140 %
Double Excitation Contribution : 99.9860 %
||T1||/||T2|| : 0.0118
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.004801 |
| 3 2 | 1 1 | 3 | | -0.004801 |
| 6 7 | 1 1 | 10 | | 0.006120 |
| 6 7 | 2 1 | 11 | | 0.002666 |
| 7 6 | 1 1 | 8 | | 0.006120 |
| 7 6 | 2 1 | 9 | | 0.002666 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.810757 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | -0.576748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.002369
Printed all double excitations greater than 0.199986
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2533
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.407498
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1108965407 3.0176483772
2 0.4019403182 10.9373524275
3 1.3975522011 38.0293298965
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.979147462424407
@@ 4 2 -198.688103684965682
@@ 4 3 -197.692491802087574
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0489 %
Double Excitation Contribution (+/-): 0.0353 % / 99.9158 %
||T1||/||T2|| : 0.0221
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.007846 |
| 3 2 | 1 1 | 3 | | -0.007846 |
| 6 7 | 1 1 | 10 | | -0.011956 |
| 6 7 | 2 1 | 11 | | -0.005744 |
| 7 6 | 1 1 | 8 | | 0.011956 |
| 7 6 | 2 1 | 9 | | 0.005744 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.864401 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.491732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.004423
Printed all double excitations greater than 0.199951
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0800 %
Double Excitation Contribution (+/-): 0.0606 % / 99.8595 %
||T1||/||T2|| : 0.0283
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.016158 |
| 2 3 | 2 1 | 6 | | -0.006613 |
| 3 2 | 1 1 | 3 | | 0.016158 |
| 3 2 | 2 1 | 4 | | 0.006613 |
| 6 7 | 1 1 | 10 | | -0.008902 |
| 7 6 | 1 1 | 8 | | 0.008902 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.486206 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.859837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.005655
Printed all double excitations greater than 0.199920
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.0293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5462 %
Double Excitation Contribution (+/-): 0.2300 % / 3.2238 %
||T1||/||T2|| : 5.2871
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.632904 |
| 3 2 | 1 1 | 3 | | 0.632904 |
| 6 7 | 1 1 | 10 | | 0.286409 |
| 7 6 | 1 1 | 8 | | 0.286409 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | -0.091695 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | 0.091695 |
| 8 6 2 1 | 1 1 1 2 | 5 3 | (-) 668 | -0.046543 |
| 7 5 1 2 | 1 2 2 1 | 3 6 | (-) 723 | 0.046543 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.062093 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.062093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9970
Printed all single excitations greater than 0.196516
Printed all double excitations greater than 0.037169
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= 1.397552
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.111254 3.027367
2 0.402965 10.965247
3 1.397573 38.029892
Converged root to diff. -0.000021 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -197.692471139013207
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0490 %
Double Excitation Contribution (+/-): 0.0353 % / 99.9157 %
||T1||/||T2|| : 0.0221
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.007857 |
| 3 2 | 1 1 | 3 | | -0.007857 |
| 6 7 | 1 1 | 10 | | -0.011967 |
| 6 7 | 2 1 | 11 | | -0.005742 |
| 7 6 | 1 1 | 8 | | 0.011967 |
| 7 6 | 2 1 | 9 | | 0.005742 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.864037 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.492370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.004427
Printed all double excitations greater than 0.199951
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0804 %
Double Excitation Contribution (+/-): 0.0606 % / 99.8590 %
||T1||/||T2|| : 0.0284
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.016205 |
| 2 3 | 2 1 | 6 | | -0.006615 |
| 3 2 | 1 1 | 3 | | 0.016205 |
| 3 2 | 2 1 | 4 | | 0.006615 |
| 6 7 | 1 1 | 10 | | -0.008949 |
| 7 6 | 1 1 | 8 | | 0.008949 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.486800 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.859429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.005672
Printed all double excitations greater than 0.199920
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.0299 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5482 %
Double Excitation Contribution (+/-): 0.2296 % / 3.2221 %
||T1||/||T2|| : 5.2887
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.632937 |
| 3 2 | 1 1 | 3 | | 0.632937 |
| 6 7 | 1 1 | 10 | | 0.286353 |
| 7 6 | 1 1 | 8 | | 0.286353 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | -0.091681 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | 0.091681 |
| 8 6 2 1 | 1 1 1 2 | 5 3 | (-) 668 | -0.046539 |
| 7 5 1 2 | 1 2 2 1 | 3 6 | (-) 723 | 0.046539 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.062058 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.062058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9970
Printed all single excitations greater than 0.196518
Printed all double excitations greater than 0.037158
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= 0.402965
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.138168 3.759734
2 0.474464 12.910811
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= 0.474464
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136652 3.718483
2 0.470759 12.810008
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= 0.470759
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136731 3.720651
2 0.470955 12.815329
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= 0.470955
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136727 3.720536
2 0.470944 12.815047
Converged root to diff. 0.000010 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.619099675219019
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7205 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0535 %
Double Excitation Contribution (+/-): 0.0339 % / 99.9126 %
||T1||/||T2|| : 0.0231
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.008485 |
| 3 2 | 1 1 | 3 | | -0.008485 |
| 6 7 | 1 1 | 10 | | -0.012496 |
| 6 7 | 2 1 | 11 | | -0.005592 |
| 7 6 | 1 1 | 8 | | 0.012496 |
| 7 6 | 2 1 | 9 | | 0.005592 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.843575 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.526501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.004627
Printed all double excitations greater than 0.199946
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8150 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1190 %
Double Excitation Contribution (+/-): 0.0616 % / 99.8194 %
||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 3 | 1 1 | 5 | | -0.019613 |
| 3 2 | 1 1 | 3 | | 0.019613 |
| 6 7 | 1 1 | 10 | | -0.012120 |
| 7 6 | 1 1 | 8 | | 0.012120 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.517739 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.835869 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.006900
Printed all double excitations greater than 0.199881
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.136727
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143425 3.902790
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.143425
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143300 3.899396
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.143300
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143303 3.899460
Converged root to diff. -0.000002 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -198.946741494690627
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0546 %
Double Excitation Contribution (+/-): 0.0336 % / 99.9117 %
||T1||/||T2|| : 0.0234
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.008627 |
| 3 2 | 1 1 | 3 | | -0.008627 |
| 6 7 | 1 1 | 10 | | -0.012622 |
| 6 7 | 2 1 | 11 | | -0.005564 |
| 7 6 | 1 1 | 8 | | 0.012622 |
| 7 6 | 2 1 | 9 | | 0.005564 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.839712 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.532612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.004674
Printed all double excitations greater than 0.199945
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1468
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.776250
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4653115242 12.6617706632
2 0.5302401860 14.4285694251
3 0.6068882197 16.5142685189
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.624732478915149
@@ 5 2 -198.559803817135275
@@ 5 3 -198.483155783443010
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.5471 %
Double Excitation Contribution : 13.4529 %
||T1||/||T2|| : 2.5364
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 | | 0.910629 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | -0.086343 |
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.105949 |
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.222148 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.222148 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.186061
Printed all double excitations greater than 0.073356
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4286 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0314 %
Double Excitation Contribution : 99.9686 %
||T1||/||T2|| : 0.0177
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | 0.009259 |
| 3 7 | 1 1 | 24 | | -0.009259 |
| 6 2 | 1 1 | 13 | | 0.007374 |
| 7 3 | 1 1 | 15 | | -0.007374 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.695794 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | -0.695794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.003545
Printed all double excitations greater than 0.199969
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.3635 %
Double Excitation Contribution : 89.6365 %
||T1||/||T2|| : 0.3400
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 1 | 1 | | -0.126290 |
| 5 1 | 1 2 | 7 | | -0.292018 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.643961 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.643961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.064385
Printed all double excitations greater than 0.189353
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= 0.606888
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.468786 12.756329
2 0.540400 14.705046
3 0.615401 16.745924
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= 0.615401
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.468625 12.751925
2 0.539916 14.691851
3 0.614994 16.734836
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= 0.614994
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.468632 12.752127
2 0.539939 14.692489
3 0.615014 16.735370
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 -198.475030440161930
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.1217 %
Double Excitation Contribution : 12.8783 %
||T1||/||T2|| : 2.6010
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 | | 0.913249 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | -0.088013 |
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.107734 |
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.214705 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.214705 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.186678
Printed all double excitations greater than 0.071773
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6925 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0331 %
Double Excitation Contribution : 99.9669 %
||T1||/||T2|| : 0.0182
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | 0.009555 |
| 3 7 | 1 1 | 24 | | -0.009555 |
| 6 2 | 1 1 | 13 | | 0.007572 |
| 7 3 | 1 1 | 15 | | -0.007572 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.695337 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | -0.695337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.003641
Printed all double excitations greater than 0.199967
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.6585 %
Double Excitation Contribution : 90.3415 %
||T1||/||T2|| : 0.3270
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 1 | 1 | | -0.128478 |
| 5 1 | 1 2 | 7 | | -0.279031 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.646322 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.646322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.062156
Printed all double excitations greater than 0.190096
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= 0.539939
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.470035 12.790310
2 0.544125 14.806387
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= 0.544125
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.469959 12.788237
2 0.543896 14.800172
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= 0.543896
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.469963 12.788344
2 0.543909 14.800514
Converged root to diff. -0.000013 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.546135095041905
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.3516 %
Double Excitation Contribution : 12.6484 %
||T1||/||T2|| : 2.6280
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 | | 0.914292 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | -0.088666 |
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.108446 |
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.211653 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.211653 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.186924
Printed all double excitations greater than 0.071129
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0339 %
Double Excitation Contribution : 99.9661 %
||T1||/||T2|| : 0.0184
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | 0.009678 |
| 3 7 | 1 1 | 24 | | -0.009678 |
| 6 2 | 1 1 | 13 | | 0.007650 |
| 7 3 | 1 1 | 15 | | -0.007650 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.695148 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | -0.695148 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.003681
Printed all double excitations greater than 0.199966
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.469963
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.471274 12.824015
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.471274
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.471253 12.823436
Converged root to diff. 0.000021 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -198.618791398919569
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.5514 %
Double Excitation Contribution : 12.4486 %
||T1||/||T2|| : 2.6520
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 | | 0.915174 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | -0.089308 |
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.109096 |
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.208934 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.208934 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.187138
Printed all double excitations greater than 0.070565
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2911
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.942742
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0945124880 2.5718156248
2 0.1463941672 3.9835879304
3 0.9340779545 25.4175541010
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.995531515103238
@@ 5 2 -198.943649835922372
@@ 5 3 -198.155966048683268
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.5718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5274 %
Double Excitation Contribution (+/-): 0.0850 % / 0.3876 %
||T1||/||T2|| : 14.5121
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 | | 0.993599 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.014658 |
| 5 1 1 1 | 1 2 1 2 | 1 7 | (-) 151 | -0.013787 |
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.021142 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.021142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.199527
Printed all double excitations greater than 0.013749
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.9836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3185 %
Double Excitation Contribution (+/-): 0.0342 % / 98.6473 %
||T1||/||T2|| : 0.1156
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 | | -0.111771 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.699037 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.699037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.022965
Printed all double excitations greater than 0.198677
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.4176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2046 %
Double Excitation Contribution (+/-): 0.0953 % / 6.7000 %
||T1||/||T2|| : 3.7035
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 1 | 1 | | 0.958460 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.240955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.193085
Printed all double excitations greater than 0.052136
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.934078
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.094522 2.572079
2 0.146596 3.989083
3 0.934085 25.417742
Converged root to diff. -0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -198.155959160616845
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.5721 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5281 %
Double Excitation Contribution (+/-): 0.0850 % / 0.3869 %
||T1||/||T2|| : 14.5227
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 | | 0.993602 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.014658 |
| 5 1 1 1 | 1 2 1 2 | 1 7 | (-) 151 | -0.013787 |
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.021062 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.021062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.199528
Printed all double excitations greater than 0.013739
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.9891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3095 %
Double Excitation Contribution (+/-): 0.0342 % / 98.6563 %
||T1||/||T2|| : 0.1152
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 | | -0.111369 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.699069 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.699069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.022887
Printed all double excitations greater than 0.198686
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.4177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2046 %
Double Excitation Contribution (+/-): 0.0953 % / 6.7000 %
||T1||/||T2|| : 3.7035
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 1 | 1 | | 0.958460 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.240955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.193085
Printed all double excitations greater than 0.052136
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= 0.146596
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.095311 2.593546
2 0.162260 4.415312
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= 0.162260
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.095299 2.593224
2 0.161992 4.408022
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= 0.161992
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.095299 2.593230
2 0.161996 4.408147
Converged root to diff. -0.000005 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.928047588578210
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.5932 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5654 %
Double Excitation Contribution (+/-): 0.0847 % / 0.3499 %
||T1||/||T2|| : 15.1368
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 | | 0.993771 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.014612 |
| 5 1 1 1 | 1 2 1 2 | 1 7 | (-) 151 | -0.013718 |
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.016263 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.016263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.199565
Printed all double excitations greater than 0.013184
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.4081 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8395 %
Double Excitation Contribution (+/-): 0.0332 % / 99.1272 %
||T1||/||T2|| : 0.0920
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | -0.087678 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.700741 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.700741 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.018325
Printed all double excitations greater than 0.199159
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.095299
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.095354 2.594709
Converged root to diff. -0.000054 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -198.994690215177371
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.5947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5657 %
Double Excitation Contribution (+/-): 0.0847 % / 0.3496 %
||T1||/||T2|| : 15.1413
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 | | 0.993771 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.014608 |
| 5 1 1 1 | 1 2 1 2 | 1 7 | (-) 151 | -0.013713 |
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.016241 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.016241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.199565
Printed all double excitations greater than 0.013180
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.097222
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0959485303 2.6108923231
2 0.5046392452 13.7319323884
3 0.9853081961 26.8115998880
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.994095472820419
@@ 6 2 -198.585404757951636
@@ 6 3 -198.104735807094954
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 67.1197 %
Double Excitation Contribution : 32.8803 %
||T1||/||T2|| : 1.4288
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 5 | | 0.817264 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.558530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.163853
Printed all double excitations greater than 0.114683
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7319 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.3995 %
Double Excitation Contribution : 70.6005 %
||T1||/||T2|| : 0.6453
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 5 | | -0.531881 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.815054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.108443
Printed all double excitations greater than 0.168048
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.8116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5113 %
Double Excitation Contribution : 99.4887 %
||T1||/||T2|| : 0.0717
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 14 | | 0.033188 |
| 1 6 | 2 1 | 15 | | -0.043192 |
| 1 6 | 3 1 | 16 | | -0.016938 |
| 5 2 | 1 1 | 5 | | -0.030820 |
| 5 2 | 3 1 | 7 | | -0.024349 |
| 5 2 | 5 1 | 9 | | 0.015530 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.689067 |
| 1 1 6 1 | 3 1 1 2 | 16 6 | 586 | 0.710713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.014301
Printed all double excitations greater than 0.199488
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= 0.985308
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.096815 2.634465
2 0.508082 13.825626
3 0.987904 26.882223
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= 0.987904
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.096795 2.633928
2 0.508004 13.823486
3 0.987845 26.880628
Converged root to diff. 0.000059 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -198.102199075785904
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 67.5111 %
Double Excitation Contribution : 32.4889 %
||T1||/||T2|| : 1.4415
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 5 | | 0.819653 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.555043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.164330
Printed all double excitations greater than 0.113998
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.1977 %
Double Excitation Contribution : 70.8023 %
||T1||/||T2|| : 0.6422
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 5 | | -0.529861 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.815980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.108070
Printed all double excitations greater than 0.168288
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.8806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5165 %
Double Excitation Contribution : 99.4835 %
||T1||/||T2|| : 0.0721
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 14 | | 0.033359 |
| 1 6 | 2 1 | 15 | | -0.043407 |
| 1 6 | 3 1 | 16 | | -0.016985 |
| 5 2 | 1 1 | 5 | | -0.031097 |
| 5 2 | 3 1 | 7 | | -0.024392 |
| 5 2 | 5 1 | 9 | | 0.015571 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.689258 |
| 1 1 6 1 | 3 1 1 2 | 16 6 | 586 | 0.710456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.014373
Printed all double excitations greater than 0.199483
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= 0.508004
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.100042 2.722271
2 0.520374 14.160096
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= 0.520374
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.099965 2.720177
2 0.520098 14.152597
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= 0.520098
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.099966 2.720223
2 0.520105 14.152770
Converged root to diff. -0.000006 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.569939259512410
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7202 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.8817 %
Double Excitation Contribution : 31.1183 %
||T1||/||T2|| : 1.4878
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 5 | | 0.827961 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.542648 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.165990
Printed all double excitations greater than 0.111568
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.4509 %
Double Excitation Contribution : 71.5491 %
||T1||/||T2|| : 0.6306
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 5 | | -0.522354 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.819506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.106679
Printed all double excitations greater than 0.169173
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.099966
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.102324 2.784388
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.102324
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.102312 2.784058
Converged root to diff. 0.000012 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -198.987731740401500
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7841 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 69.8173 %
Double Excitation Contribution : 30.1827 %
||T1||/||T2|| : 1.5209
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 5 | | 0.833584 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.534023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.167113
Printed all double excitations greater than 0.109878
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.115247
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0913256413 2.4850971142
2 0.4081587477 11.1065645015
3 1.0001359530 27.2150836787
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.998718361825382
@@ 6 2 -198.681885255478193
@@ 6 3 -198.089908050166997
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6110 %
Double Excitation Contribution (+/-): 0.0814 % / 8.3076 %
||T1||/||T2|| : 3.3046
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 5 | | 0.954010 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.279777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.191427
Printed all double excitations greater than 0.057927
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 54.0806 %
Double Excitation Contribution (+/-): 0.8249 % / 45.0945 %
||T1||/||T2|| : 1.0852
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 15 | | -0.153205 |
| 5 2 | 1 1 | 5 | | -0.715148 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.652898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.147079
Printed all double excitations greater than 0.135528
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.2151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7972 %
Double Excitation Contribution (+/-): 0.4154 % / 97.7874 %
||T1||/||T2|| : 0.1353
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 14 | | 0.070281 |
| 1 6 | 2 1 | 15 | | -0.084405 |
| 1 6 | 3 1 | 16 | | -0.032041 |
| 5 2 | 1 1 | 5 | | -0.029977 |
| 5 2 | 3 1 | 7 | | -0.049655 |
| 5 2 | 5 1 | 9 | | 0.032928 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.662669 |
| 1 1 6 1 | 3 1 1 2 | 16 6 | (-) 586 | -0.723729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.026812
Printed all double excitations greater than 0.198195
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= 1.000136
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.092013 2.503790
2 0.412122 11.214408
3 1.002856 27.289108
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= 1.002856
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.092002 2.503498
2 0.412034 11.212026
3 1.002795 27.287450
Converged root to diff. 0.000061 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -198.087248634945297
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.5035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7803 %
Double Excitation Contribution (+/-): 0.0815 % / 8.1383 %
||T1||/||T2|| : 3.3415
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 5 | | 0.954895 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.276768 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.191604
Printed all double excitations greater than 0.057340
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2120 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 53.7910 %
Double Excitation Contribution (+/-): 0.8314 % / 45.3776 %
||T1||/||T2|| : 1.0789
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 15 | | -0.154403 |
| 5 2 | 1 1 | 5 | | -0.712785 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.654751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.146685
Printed all double excitations greater than 0.135954
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.2875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8158 %
Double Excitation Contribution (+/-): 0.4157 % / 97.7685 %
||T1||/||T2|| : 0.1360
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 14 | | 0.070622 |
| 1 6 | 2 1 | 15 | | -0.084994 |
| 1 6 | 3 1 | 16 | | -0.032154 |
| 5 2 | 1 1 | 5 | | -0.030344 |
| 5 2 | 3 1 | 7 | | -0.049733 |
| 5 2 | 5 1 | 9 | | 0.032988 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.663319 |
| 1 1 6 1 | 3 1 1 2 | 16 6 | (-) 586 | -0.722968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.026950
Printed all double excitations greater than 0.198176
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= 0.412034
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.095016 2.585519
2 0.428500 11.660066
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= 0.428500
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.094943 2.583524
2 0.428113 11.649558
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= 0.428113
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.094944 2.583557
2 0.428122 11.649800
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 -198.661921733600678
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.5836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4325 %
Double Excitation Contribution (+/-): 0.0820 % / 7.4855 %
||T1||/||T2|| : 3.4949
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 5 | | 0.958292 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.264846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.192284
Printed all double excitations greater than 0.055018
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 52.5349 %
Double Excitation Contribution (+/-): 0.8568 % / 46.6083 %
||T1||/||T2|| : 1.0521
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 15 | | -0.159264 |
| 5 2 | 1 1 | 5 | | -0.702523 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.662848 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.144962
Printed all double excitations greater than 0.137790
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.094944
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.096357 2.621995
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.096357
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.096357 2.621999
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 -198.993687309441498
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7042 %
Double Excitation Contribution (+/-): 0.0822 % / 7.2136 %
||T1||/||T2|| : 3.5646
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 5 | | 0.959702 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.259718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.192566
Printed all double excitations greater than 0.054022
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.097222
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0959485303 2.6108923231
2 0.5046392452 13.7319323884
3 0.9853081961 26.8115998880
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.994095472820419
@@ 7 2 -198.585404757951608
@@ 7 3 -198.104735807094954
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 67.1197 %
Double Excitation Contribution : 32.8803 %
||T1||/||T2|| : 1.4288
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 6 | | 0.817264 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.558530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.163853
Printed all double excitations greater than 0.114683
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7319 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.3995 %
Double Excitation Contribution : 70.6005 %
||T1||/||T2|| : 0.6453
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 6 | | -0.531881 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.815054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.108443
Printed all double excitations greater than 0.168048
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.8116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5113 %
Double Excitation Contribution : 99.4887 %
||T1||/||T2|| : 0.0717
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 15 | | 0.033188 |
| 1 7 | 2 1 | 16 | | -0.043192 |
| 1 7 | 3 1 | 17 | | -0.016938 |
| 5 3 | 1 1 | 6 | | -0.030820 |
| 5 3 | 3 1 | 8 | | -0.024349 |
| 5 3 | 5 1 | 10 | | 0.015530 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.689067 |
| 7 1 1 1 | 2 3 1 2 | 2 8 | 819 | 0.710713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.014301
Printed all double excitations greater than 0.199488
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= 0.985308
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.096815 2.634465
2 0.508082 13.825626
3 0.987904 26.882223
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= 0.987904
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.096795 2.633928
2 0.508004 13.823486
3 0.987845 26.880628
Converged root to diff. 0.000059 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -198.102199075785904
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 67.5111 %
Double Excitation Contribution : 32.4889 %
||T1||/||T2|| : 1.4415
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 6 | | 0.819653 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.555043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.164330
Printed all double excitations greater than 0.113998
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.1977 %
Double Excitation Contribution : 70.8023 %
||T1||/||T2|| : 0.6422
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 6 | | -0.529861 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.815980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.108070
Printed all double excitations greater than 0.168288
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.8806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5165 %
Double Excitation Contribution : 99.4835 %
||T1||/||T2|| : 0.0721
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 15 | | 0.033359 |
| 1 7 | 2 1 | 16 | | -0.043407 |
| 1 7 | 3 1 | 17 | | -0.016985 |
| 5 3 | 1 1 | 6 | | -0.031097 |
| 5 3 | 3 1 | 8 | | -0.024392 |
| 5 3 | 5 1 | 10 | | 0.015571 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.689258 |
| 7 1 1 1 | 2 3 1 2 | 2 8 | 819 | 0.710456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.014373
Printed all double excitations greater than 0.199483
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= 0.508004
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.100042 2.722271
2 0.520374 14.160096
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= 0.520374
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.099965 2.720177
2 0.520098 14.152597
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= 0.520098
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.099966 2.720223
2 0.520105 14.152770
Converged root to diff. -0.000006 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.569939259512410
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7202 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.8817 %
Double Excitation Contribution : 31.1183 %
||T1||/||T2|| : 1.4878
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 6 | | 0.827961 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.542648 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.165990
Printed all double excitations greater than 0.111568
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.4509 %
Double Excitation Contribution : 71.5491 %
||T1||/||T2|| : 0.6306
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 6 | | -0.522354 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.819506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.106679
Printed all double excitations greater than 0.169173
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.099966
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.102324 2.784388
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.102324
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.102312 2.784058
Converged root to diff. 0.000012 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -198.987731740401500
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7841 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 69.8173 %
Double Excitation Contribution : 30.1827 %
||T1||/||T2|| : 1.5209
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 6 | | 0.833584 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.534023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.167113
Printed all double excitations greater than 0.109878
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.115247
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0913256413 2.4850971142
2 0.4081587477 11.1065645015
3 1.0001359530 27.2150836787
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.998718361825382
@@ 7 2 -198.681885255478193
@@ 7 3 -198.089908050166997
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6110 %
Double Excitation Contribution (+/-): 0.0814 % / 8.3076 %
||T1||/||T2|| : 3.3046
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 6 | | 0.954010 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.279777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.191427
Printed all double excitations greater than 0.057927
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 54.0806 %
Double Excitation Contribution (+/-): 0.8249 % / 45.0945 %
||T1||/||T2|| : 1.0852
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 16 | | -0.153205 |
| 5 3 | 1 1 | 6 | | -0.715148 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.652898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.147079
Printed all double excitations greater than 0.135528
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.2151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7972 %
Double Excitation Contribution (+/-): 0.4154 % / 97.7874 %
||T1||/||T2|| : 0.1353
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 15 | | 0.070281 |
| 1 7 | 2 1 | 16 | | -0.084405 |
| 1 7 | 3 1 | 17 | | -0.032041 |
| 5 3 | 1 1 | 6 | | -0.029977 |
| 5 3 | 3 1 | 8 | | -0.049655 |
| 5 3 | 5 1 | 10 | | 0.032928 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.662669 |
| 7 1 1 1 | 2 3 1 2 | 2 8 | (-) 819 | -0.723729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.026812
Printed all double excitations greater than 0.198195
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= 1.000136
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.092013 2.503790
2 0.412122 11.214408
3 1.002856 27.289108
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= 1.002856
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.092002 2.503498
2 0.412034 11.212026
3 1.002795 27.287450
Converged root to diff. 0.000061 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -198.087248634945297
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.5035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7803 %
Double Excitation Contribution (+/-): 0.0815 % / 8.1383 %
||T1||/||T2|| : 3.3415
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 6 | | 0.954895 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.276768 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.191604
Printed all double excitations greater than 0.057340
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2120 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 53.7910 %
Double Excitation Contribution (+/-): 0.8314 % / 45.3776 %
||T1||/||T2|| : 1.0789
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 16 | | -0.154403 |
| 5 3 | 1 1 | 6 | | -0.712785 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.654751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.146685
Printed all double excitations greater than 0.135954
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.2875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8158 %
Double Excitation Contribution (+/-): 0.4157 % / 97.7685 %
||T1||/||T2|| : 0.1360
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 15 | | 0.070622 |
| 1 7 | 2 1 | 16 | | -0.084994 |
| 1 7 | 3 1 | 17 | | -0.032154 |
| 5 3 | 1 1 | 6 | | -0.030344 |
| 5 3 | 3 1 | 8 | | -0.049733 |
| 5 3 | 5 1 | 10 | | 0.032988 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.663319 |
| 7 1 1 1 | 2 3 1 2 | 2 8 | (-) 819 | -0.722968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.026950
Printed all double excitations greater than 0.198176
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= 0.412034
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.095016 2.585519
2 0.428500 11.660066
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= 0.428500
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.094943 2.583524
2 0.428113 11.649558
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= 0.428113
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.094944 2.583557
2 0.428122 11.649800
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 -198.661921733600678
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.5836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4325 %
Double Excitation Contribution (+/-): 0.0820 % / 7.4855 %
||T1||/||T2|| : 3.4949
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 6 | | 0.958292 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.264846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.192284
Printed all double excitations greater than 0.055018
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 52.5349 %
Double Excitation Contribution (+/-): 0.8568 % / 46.6083 %
||T1||/||T2|| : 1.0521
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 16 | | -0.159264 |
| 5 3 | 1 1 | 6 | | -0.702523 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.662848 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.144962
Printed all double excitations greater than 0.137790
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.094944
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.096357 2.621995
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.096357
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.096357 2.621999
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 -198.993687309441498
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7042 %
Double Excitation Contribution (+/-): 0.0822 % / 7.2136 %
||T1||/||T2|| : 3.5646
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 6 | | 0.959702 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.259718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.192566
Printed all double excitations greater than 0.054022
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1272
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.405382
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1308672052 3.5610778005
2 0.4794292927 13.0459346838
3 1.4004206634 38.1073847274
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.959176797970002
@@ 8 2 -198.610614710496066
@@ 8 3 -197.689623339743491
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0132 %
Double Excitation Contribution : 99.9868 %
||T1||/||T2|| : 0.0115
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | -0.005896 |
| 3 6 | 1 1 | 8 | | 0.005896 |
| 6 3 | 1 1 | 5 | | 0.004689 |
| 7 2 | 1 1 | 3 | | -0.004689 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.703809 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.703809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.002302
Printed all double excitations greater than 0.199987
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0233 %
Double Excitation Contribution : 99.9767 %
||T1||/||T2|| : 0.0153
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.007717 |
| 3 6 | 1 1 | 8 | | 0.007717 |
| 6 3 | 1 1 | 5 | | 0.006395 |
| 7 2 | 1 1 | 3 | | 0.006395 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.698045 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.698045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.003056
Printed all double excitations greater than 0.199977
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.1074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5568 %
Double Excitation Contribution : 6.4432 %
||T1||/||T2|| : 3.8105
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.670454 |
| 3 6 | 1 1 | 8 | | -0.670459 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | -0.132501 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | 0.132500 |
| 6 4 1 2 | 1 1 2 1 | 3 5 | 354 | -0.060717 |
| 7 1 1 2 | 1 2 2 1 | 3 6 | 734 | 0.060716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.193450
Printed all double excitations greater than 0.050767
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= 1.400421
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.131014 3.565068
2 0.479941 13.059867
3 1.400427 38.107559
Converged root to diff. -0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -197.689616937248985
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0133 %
Double Excitation Contribution : 99.9867 %
||T1||/||T2|| : 0.0115
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | -0.005899 |
| 3 6 | 1 1 | 8 | | 0.005899 |
| 6 3 | 1 1 | 5 | | 0.004689 |
| 7 2 | 1 1 | 3 | | -0.004689 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.703809 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.703809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.002302
Printed all double excitations greater than 0.199987
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0234 %
Double Excitation Contribution : 99.9766 %
||T1||/||T2|| : 0.0153
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.007725 |
| 3 6 | 1 1 | 8 | | 0.007725 |
| 6 3 | 1 1 | 5 | | 0.006402 |
| 7 2 | 1 1 | 3 | | 0.006402 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.698025 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.698025 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.003059
Printed all double excitations greater than 0.199977
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.1076 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5604 %
Double Excitation Contribution : 6.4396 %
||T1||/||T2|| : 3.8117
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.670473 |
| 3 6 | 1 1 | 8 | | -0.670478 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | -0.132454 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | 0.132453 |
| 6 4 1 2 | 1 1 2 1 | 3 5 | 354 | -0.060714 |
| 7 1 1 2 | 1 2 2 1 | 3 6 | 734 | 0.060713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.193453
Printed all double excitations greater than 0.050753
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= 0.479941
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.153000 4.163334
2 0.547335 14.893746
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= 0.547335
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.151671 4.127181
2 0.543721 14.795400
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= 0.543721
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.151743 4.129145
2 0.543919 14.800778
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= 0.543919
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.151739 4.129038
2 0.543908 14.800482
Converged root to diff. 0.000011 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.546136296256009
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0144 %
Double Excitation Contribution : 99.9856 %
||T1||/||T2|| : 0.0120
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | -0.006249 |
| 3 6 | 1 1 | 8 | | 0.006249 |
| 6 3 | 1 1 | 5 | | 0.004854 |
| 7 2 | 1 1 | 3 | | -0.004854 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.703803 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.703803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.002401
Printed all double excitations greater than 0.199986
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0339 %
Double Excitation Contribution : 99.9661 %
||T1||/||T2|| : 0.0184
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.009678 |
| 3 6 | 1 1 | 8 | | 0.009678 |
| 6 3 | 1 1 | 5 | | 0.007647 |
| 7 2 | 1 1 | 3 | | 0.007647 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.695149 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.695149 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.003680
Printed all double excitations greater than 0.199966
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.151739
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.158998 4.326559
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.158998
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.158873 4.323157
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.158873
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.158875 4.323216
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 -198.931168729236418
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0148 %
Double Excitation Contribution : 99.9852 %
||T1||/||T2|| : 0.0122
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | -0.006350 |
| 3 6 | 1 1 | 8 | | 0.006350 |
| 6 3 | 1 1 | 5 | | 0.004912 |
| 7 2 | 1 1 | 3 | | -0.004912 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.703802 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.703802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.002431
Printed all double excitations greater than 0.199985
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2533
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.360534
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1340523466 3.6477499070
2 0.3858429659 10.4993211908
3 1.3545511055 36.8592105627
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.955991656567051
@@ 8 2 -198.704201037209174
@@ 8 3 -197.735492897686271
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0531 %
Double Excitation Contribution (+/-): 0.0342 % / 99.9127 %
||T1||/||T2|| : 0.0230
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | -0.011783 |
| 3 6 | 1 1 | 8 | | -0.011783 |
| 6 3 | 1 1 | 5 | | 0.009370 |
| 7 2 | 1 1 | 3 | | 0.009370 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.703552 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.703552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.004607
Printed all double excitations greater than 0.199947
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0781 %
Double Excitation Contribution (+/-): 0.0620 % / 99.8599 %
||T1||/||T2|| : 0.0280
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.013869 |
| 2 7 | 2 1 | 11 | | 0.005774 |
| 3 6 | 1 1 | 8 | | -0.013869 |
| 3 6 | 2 1 | 9 | | -0.005774 |
| 6 3 | 1 1 | 5 | | 0.011708 |
| 7 2 | 1 1 | 3 | | -0.011708 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.697899 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.697899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.005591
Printed all double excitations greater than 0.199922
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.8592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8568 %
Double Excitation Contribution (+/-): 0.3389 % / 1.8042 %
||T1||/||T2|| : 6.7572
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.668852 |
| 3 6 | 1 1 | 8 | | 0.668872 |
| 6 3 | 1 1 | 5 | | 0.204405 |
| 7 2 | 1 1 | 3 | | 0.204409 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.057970 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.057968 |
| 1 3 6 1 | 1 1 1 2 | 14 3 | (-) 327 | -0.032571 |
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.031743 |
| 6 4 1 2 | 1 1 2 1 | 3 5 | (-) 354 | 0.050501 |
| 3 2 5 1 | 2 1 1 2 | 13 3 | (-) 687 | -0.032571 |
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.031742 |
| 7 1 1 2 | 1 2 2 1 | 3 6 | (-) 734 | 0.050500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9971
Printed all single excitations greater than 0.197845
Printed all double excitations greater than 0.029279
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= 1.354551
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.134224 3.652424
2 0.386471 10.516403
3 1.354558 36.859399
Converged root to diff. -0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -197.735485970278290
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0531 %
Double Excitation Contribution (+/-): 0.0342 % / 99.9127 %
||T1||/||T2|| : 0.0230
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | -0.011789 |
| 3 6 | 1 1 | 8 | | -0.011789 |
| 6 3 | 1 1 | 5 | | 0.009372 |
| 7 2 | 1 1 | 3 | | 0.009372 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.703552 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.703552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.004609
Printed all double excitations greater than 0.199947
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0784 %
Double Excitation Contribution (+/-): 0.0620 % / 99.8596 %
||T1||/||T2|| : 0.0280
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.013895 |
| 2 7 | 2 1 | 11 | | 0.005776 |
| 3 6 | 1 1 | 8 | | -0.013895 |
| 3 6 | 2 1 | 9 | | -0.005776 |
| 6 3 | 1 1 | 5 | | 0.011724 |
| 7 2 | 1 1 | 3 | | -0.011724 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.697874 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.697874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.005599
Printed all double excitations greater than 0.199922
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.8594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8580 %
Double Excitation Contribution (+/-): 0.3386 % / 1.8034 %
||T1||/||T2|| : 6.7591
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.668867 |
| 3 6 | 1 1 | 8 | | 0.668887 |
| 6 3 | 1 1 | 5 | | 0.204370 |
| 7 2 | 1 1 | 3 | | 0.204374 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.057945 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.057943 |
| 1 3 6 1 | 1 1 1 2 | 14 3 | (-) 327 | -0.032570 |
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.031730 |
| 6 4 1 2 | 1 1 2 1 | 3 5 | (-) 354 | 0.050498 |
| 3 2 5 1 | 2 1 1 2 | 13 3 | (-) 687 | -0.032570 |
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.031729 |
| 7 1 1 2 | 1 2 2 1 | 3 6 | (-) 734 | 0.050497 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9971
Printed all single excitations greater than 0.197846
Printed all double excitations greater than 0.029271
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= 0.386471
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156567 4.260398
2 0.457712 12.454967
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= 0.457712
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.155216 4.223631
2 0.453914 12.351618
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= 0.453914
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.155288 4.225614
2 0.454120 12.357233
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= 0.454120
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.155284 4.225506
2 0.454109 12.356926
Converged root to diff. 0.000011 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.635935303618652
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2255 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0576 %
Double Excitation Contribution (+/-): 0.0331 % / 99.9094 %
||T1||/||T2|| : 0.0240
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | -0.012465 |
| 3 6 | 1 1 | 8 | | -0.012465 |
| 6 3 | 1 1 | 5 | | 0.009697 |
| 7 2 | 1 1 | 3 | | 0.009697 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.703539 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.703539 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.004800
Printed all double excitations greater than 0.199942
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1161 %
Double Excitation Contribution (+/-): 0.0627 % / 99.8212 %
||T1||/||T2|| : 0.0341
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.017730 |
| 3 6 | 1 1 | 8 | | -0.017730 |
| 6 3 | 1 1 | 5 | | 0.014187 |
| 7 2 | 1 1 | 3 | | -0.014187 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.694796 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.694796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.006814
Printed all double excitations greater than 0.199884
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.155284
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160706 4.373029
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.160706
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160613 4.370497
Converged root to diff. 0.000093 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -198.929431185333243
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0587 %
Double Excitation Contribution (+/-): 0.0328 % / 99.9085 %
||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 7 | 1 1 | 10 | | -0.012612 |
| 3 6 | 1 1 | 8 | | -0.012612 |
| 6 3 | 1 1 | 5 | | 0.009787 |
| 7 2 | 1 1 | 3 | | 0.009787 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.703537 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.703537 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.004845
Printed all double excitations greater than 0.199941
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -198.6303546308
Total MP2 energy: -199.0612880198
Total CC2 energy: -199.0718093965
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.9147885 | 24.89266 | 200772.873 | 80.07 |
| ^1Ag | 2 | 1.1663318 | 31.73750 | 255980.238 | 39.06 |
| ^1Ag | 3 | 1.2773443 | 34.75831 | 280344.677 | 0.33 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8499738 | 23.12896 | 186547.679 | 98.59 |
| ^3Ag | 2 | 1.3325942 | 36.26173 | 292470.618 | 98.76 |
| ^3Ag | 3 | 1.3952038 | 37.96543 | 306211.838 | 97.45 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.0881620 | 2.39901 | 19349.333 | 93.28 |
| ^1B3u | 2 | 1.2930993 | 35.18702 | 283802.492 | 18.23 |
| ^1B3u | 3 | 1.4660946 | 39.89446 | 321770.576 | 89.27 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.0499693 | 1.35973 | 10967.000 | 98.40 |
| ^3B3u | 2 | 1.2696816 | 34.54979 | 278662.901 | 47.25 |
| ^3B3u | 3 | 1.4375193 | 39.11689 | 315499.005 | 96.83 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.0881620 | 2.39901 | 19349.333 | 93.28 |
| ^1B2u | 2 | 1.2930993 | 35.18702 | 283802.492 | 18.23 |
| ^1B2u | 3 | 1.4660946 | 39.89446 | 321770.576 | 89.27 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.0499693 | 1.35973 | 10967.000 | 98.40 |
| ^3B2u | 2 | 1.2696816 | 34.54979 | 278662.901 | 47.25 |
| ^3B2u | 3 | 1.4375193 | 39.11689 | 315499.005 | 96.83 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.2773443 | 34.75831 | 280344.676 | 0.17 |
| ^1B1g | 2 | 1.4063881 | 38.26977 | 308666.518 | 15.96 |
| ^1B1g | 3 | 1.4265200 | 38.81758 | 313084.952 | 91.42 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.2773340 | 34.75803 | 280342.409 | 0.70 |
| ^3B1g | 2 | 1.3952009 | 37.96535 | 306211.195 | 97.45 |
| ^3B1g | 3 | 1.4051813 | 38.23693 | 308401.649 | 52.24 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.4965579 | 13.51203 | 108981.861 | 97.05 |
| ^1B1u | 2 | 1.0275679 | 27.96154 | 225525.075 | 85.61 |
| ^1B1u | 3 | 1.3424598 | 36.53019 | 294635.857 | 5.78 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.0940802 | 2.56005 | 20648.210 | 99.63 |
| ^3B1u | 2 | 0.9589630 | 26.09471 | 210468.058 | 98.51 |
| ^3B1u | 3 | 1.2839628 | 34.93841 | 281797.261 | 98.11 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.1467391 | 3.99297 | 32205.516 | 91.88 |
| ^1B2g | 2 | 1.2348901 | 33.60307 | 271027.050 | 18.70 |
| ^1B2g | 3 | 1.5195179 | 41.34818 | 333495.622 | 86.47 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1182256 | 3.21708 | 25947.522 | 98.19 |
| ^3B2g | 2 | 1.2082403 | 32.87789 | 265178.095 | 46.15 |
| ^3B2g | 3 | 1.4953589 | 40.69078 | 328193.331 | 97.93 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.1467391 | 3.99297 | 32205.516 | 91.88 |
| ^1B3g | 2 | 1.2348901 | 33.60307 | 271027.050 | 18.70 |
| ^1B3g | 3 | 1.5195179 | 41.34818 | 333495.622 | 86.47 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1182256 | 3.21708 | 25947.522 | 98.19 |
| ^3B3g | 2 | 1.2082403 | 32.87789 | 265178.095 | 46.15 |
| ^3B3g | 3 | 1.4953589 | 40.69078 | 328193.331 | 97.93 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 1.3419547 | 36.51644 | 294525.004 | 8.35 |
| ^1Au | 2 | 1.3424600 | 36.53019 | 294635.909 | 5.78 |
| ^1Au | 3 | 1.3726677 | 37.35219 | 301265.744 | 84.94 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 1.3329905 | 36.27252 | 292557.596 | 87.50 |
| ^3Au | 2 | 1.3419355 | 36.51592 | 294520.807 | 26.39 |
| ^3Au | 3 | 1.3498494 | 36.73127 | 296257.707 | 63.29 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.1570208690
2 ^1Ag -197.9054776033
3 ^1Ag -197.7944650489
1 ^3Ag -198.2218356210
2 ^3Ag -197.7392151961
3 ^3Ag -197.6766055931
1 ^1B3u -198.9836473495
2 ^1B3u -197.7787100876
3 ^1B3u -197.6057147655
1 ^3B3u -199.0218400679
2 ^3B3u -197.8021277848
3 ^3B3u -197.6342901447
1 ^1B2u -198.9836473495
2 ^1B2u -197.7787100876
3 ^1B2u -197.6057147655
1 ^3B2u -199.0218400679
2 ^3B2u -197.8021277848
3 ^3B2u -197.6342901447
1 ^1B1g -197.7944650559
2 ^1B1g -197.6654212478
3 ^1B1g -197.6452893793
1 ^3B1g -197.7944753839
2 ^3B1g -197.6766085218
3 ^3B1g -197.6666280799
1 ^1B1u -198.5752514960
2 ^1B1u -198.0442415376
3 ^1B1u -197.7293496414
1 ^3B1u -198.9777292268
2 ^3B1u -198.1128463548
3 ^3B1u -197.7878465883
1 ^1B2g -198.9250702673
2 ^1B2g -197.8369192847
3 ^1B2g -197.5522915254
1 ^3B2g -198.9535837867
2 ^3B2g -197.8635690814
3 ^3B2g -197.5764505371
1 ^1B3g -198.9250702673
2 ^1B3g -197.8369192847
3 ^1B3g -197.5522915254
1 ^3B3g -198.9535837867
2 ^3B3g -197.8635690814
3 ^3B3g -197.5764505371
1 ^1Au -197.7298547239
2 ^1Au -197.7293494049
3 ^1Au -197.6991416533
1 ^3Au -197.7388188950
2 ^3Au -197.7298738507
3 ^3Au -197.7219599512
Total SCF energy: -198.6303546308
Total RSTAR energy: -199.0718093965
Total CCSD energy: -199.0732710197
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.2411018 | 6.56071 | 52915.727 | 0.03 |
| ^1Ag | 2 | 0.2438596 | 6.63576 | 53520.985 | 0.07 |
| ^1Ag | 3 | 0.6481076 | 17.63590 | 142243.169 | 13.97 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8413924 | 22.89545 | 184664.280 | 97.46 |
| ^3Ag | 2 | 1.3290593 | 36.16554 | 291694.788 | 97.19 |
| ^3Ag | 3 | 1.3803911 | 37.56235 | 302960.823 | 30.88 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.0753822 | 2.05125 | 16544.487 | 85.58 |
| ^1B3u | 2 | 0.6511551 | 17.71883 | 142912.028 | 14.01 |
| ^1B3u | 3 | 1.1123648 | 30.26899 | 244135.846 | 0.66 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.0456576 | 1.24241 | 10020.680 | 97.10 |
| ^3B3u | 2 | 0.5762290 | 15.67999 | 126467.640 | 29.17 |
| ^3B3u | 3 | 1.0795979 | 29.37735 | 236944.357 | 1.95 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.0753822 | 2.05125 | 16544.487 | 85.58 |
| ^1B2u | 2 | 0.6511551 | 17.71883 | 142912.028 | 14.01 |
| ^1B2u | 3 | 1.1123648 | 30.26899 | 244135.846 | 0.66 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.0456576 | 1.24241 | 10020.680 | 97.10 |
| ^3B2u | 2 | 0.5762290 | 15.67999 | 126467.640 | 29.17 |
| ^3B2u | 3 | 1.0795979 | 29.37735 | 236944.357 | 1.95 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.2411012 | 6.56070 | 52915.586 | 0.02 |
| ^1B1g | 2 | 0.7438710 | 20.24176 | 163260.812 | 0.08 |
| ^1B1g | 3 | 1.4601608 | 39.73300 | 320468.241 | 94.80 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.2371279 | 6.45258 | 52043.555 | 0.07 |
| ^3B1g | 2 | 0.6577864 | 17.89928 | 144367.431 | 0.28 |
| ^3B1g | 3 | 1.4074982 | 38.29997 | 308910.135 | 98.26 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.5008770 | 13.62956 | 109929.786 | 92.64 |
| ^1B1u | 2 | 0.7332370 | 19.95239 | 160926.911 | 0.08 |
| ^1B1u | 3 | 0.7762499 | 21.12283 | 170367.158 | 5.93 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.0850215 | 2.31355 | 18660.071 | 99.62 |
| ^3B1u | 2 | 0.2518245 | 6.85249 | 55269.091 | 0.22 |
| ^3B1u | 3 | 0.9427420 | 25.65331 | 206907.948 | 96.13 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.1164895 | 3.16984 | 25566.479 | 78.66 |
| ^1B2g | 2 | 0.6074100 | 16.52847 | 133311.081 | 21.59 |
| ^1B2g | 3 | 1.0972216 | 29.85692 | 240812.305 | 0.69 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1039202 | 2.82781 | 22807.838 | 95.50 |
| ^3B2g | 2 | 0.5221642 | 14.20881 | 114601.793 | 42.21 |
| ^3B2g | 3 | 1.1152465 | 30.34740 | 244768.319 | 2.62 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.1164895 | 3.16984 | 25566.479 | 78.66 |
| ^1B3g | 2 | 0.6074100 | 16.52847 | 133311.081 | 21.59 |
| ^1B3g | 3 | 1.0972216 | 29.85692 | 240812.305 | 0.69 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1039202 | 2.82781 | 22807.838 | 95.50 |
| ^3B3g | 2 | 0.5221642 | 14.20881 | 114601.793 | 42.21 |
| ^3B3g | 3 | 1.1152465 | 30.34740 | 244768.319 | 2.62 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2490122 | 6.77597 | 54651.866 | 0.02 |
| ^1Au | 2 | 0.7332370 | 19.95239 | 160926.911 | 0.08 |
| ^1Au | 3 | 1.4053823 | 38.24240 | 308445.768 | 95.64 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2506654 | 6.82095 | 55014.697 | 0.07 |
| ^3Au | 2 | 0.6445284 | 17.53851 | 141457.628 | 0.28 |
| ^3Au | 3 | 1.3605343 | 37.02202 | 298602.756 | 98.61 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.8321692271
2 ^1Ag -198.8294114647
3 ^1Ag -198.4251634462
1 ^3Ag -198.2318786433
2 ^3Ag -197.7442117607
3 ^3Ag -197.6928799291
1 ^1B3u -198.9978887915
2 ^1B3u -198.4221159013
3 ^1B3u -197.9609062465
1 ^3B3u -199.0276134414
2 ^3B3u -198.4970420495
3 ^3B3u -197.9936730840
1 ^1B2u -198.9978887915
2 ^1B2u -198.4221159013
3 ^1B2u -197.9609062465
1 ^3B2u -199.0276134414
2 ^3B2u -198.4970420495
3 ^3B2u -197.9936730840
1 ^1B1g -198.8321698653
2 ^1B1g -198.3294000211
3 ^1B1g -197.6131102617
1 ^3B1g -198.8361431310
2 ^3B1g -198.4154845996
3 ^3B1g -197.6657728667
1 ^1B1u -198.5723940549
2 ^1B1u -198.3400340567
3 ^1B1u -198.2970211242
1 ^3B1u -198.9882494790
2 ^3B1u -198.8214465106
3 ^3B1u -198.1305290324
1 ^1B2g -198.9567815675
2 ^1B2g -198.4658610367
3 ^1B2g -197.9760494142
1 ^3B2g -198.9693508635
2 ^3B2g -198.5511068255
3 ^3B2g -197.9580244882
1 ^1B3g -198.9567815675
2 ^1B3g -198.4658610367
3 ^1B3g -197.9760494142
1 ^3B3g -198.9693508635
2 ^3B3g -198.5511068255
3 ^3B3g -197.9580244882
1 ^1Au -198.8242587924
2 ^1Au -198.3400340567
3 ^1Au -197.6678886804
1 ^3Au -198.8226056139
2 ^3Au -198.4287426351
3 ^3Au -197.7127367442
Total SCF energy: -198.6303546308
Total RSTAR energy: -199.0732710197
Total CC3 energy: -199.0900440031
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.1492200 | 4.06048 | 32750.006 | 0.03 |
| ^1Ag | 2 | 0.1532684 | 4.17065 | 33638.527 | 0.05 |
| ^1Ag | 3 | 0.5533292 | 15.05685 | 121441.722 | 8.00 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8414104 | 22.89594 | 184668.228 | 96.62 |
| ^3Ag | 2 | 1.2689570 | 34.53008 | 278503.863 | 32.47 |
| ^3Ag | 3 | 1.3249006 | 36.05238 | 290782.058 | 96.66 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.0701437 | 1.90871 | 15394.768 | 80.47 |
| ^1B3u | 2 | 0.5559099 | 15.12708 | 122008.114 | 17.68 |
| ^1B3u | 3 | 0.9993356 | 27.19331 | 219328.821 | 0.52 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.0454633 | 1.23712 | 9978.038 | 95.96 |
| ^3B3u | 2 | 0.4761349 | 12.95629 | 104499.525 | 34.80 |
| ^3B3u | 3 | 0.9640865 | 26.23413 | 211592.534 | 1.47 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.0701437 | 1.90871 | 15394.768 | 80.47 |
| ^1B2u | 2 | 0.5559099 | 15.12708 | 122008.114 | 17.68 |
| ^1B2u | 3 | 0.9993356 | 27.19331 | 219328.821 | 0.52 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.0454633 | 1.23712 | 9978.038 | 95.96 |
| ^3B2u | 2 | 0.4761349 | 12.95629 | 104499.525 | 34.80 |
| ^3B2u | 3 | 0.9640865 | 26.23413 | 211592.534 | 1.47 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.1492177 | 4.06042 | 32749.508 | 0.01 |
| ^1B1g | 2 | 0.5564475 | 15.14171 | 122126.114 | 0.03 |
| ^1B1g | 3 | 1.4520578 | 39.51250 | 318689.851 | 90.51 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.1433025 | 3.89946 | 31451.265 | 0.05 |
| ^3B1g | 2 | 0.4709443 | 12.81505 | 103360.332 | 0.12 |
| ^3B1g | 3 | 1.3975729 | 38.02989 | 306731.786 | 96.55 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.4712526 | 12.82344 | 103427.991 | 87.55 |
| ^1B1u | 2 | 0.5439089 | 14.80051 | 119374.206 | 0.03 |
| ^1B1u | 3 | 0.6150136 | 16.73537 | 134979.874 | 9.66 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.0953538 | 2.59471 | 20927.737 | 99.57 |
| ^3B1u | 2 | 0.1619964 | 4.40815 | 35554.103 | 0.84 |
| ^3B1u | 3 | 0.9340848 | 25.41774 | 205007.925 | 93.20 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.1023123 | 2.78406 | 22454.946 | 69.82 |
| ^1B2g | 2 | 0.5201047 | 14.15277 | 114149.796 | 28.45 |
| ^1B2g | 3 | 0.9878449 | 26.88063 | 216806.899 | 0.52 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.0963567 | 2.62200 | 21147.850 | 92.70 |
| ^3B2g | 2 | 0.4281223 | 11.64980 | 93961.976 | 52.53 |
| ^3B2g | 3 | 1.0027954 | 27.28745 | 220088.142 | 1.82 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.1023123 | 2.78406 | 22454.946 | 69.82 |
| ^1B3g | 2 | 0.5201047 | 14.15277 | 114149.796 | 28.45 |
| ^1B3g | 3 | 0.9878449 | 26.88063 | 216806.899 | 0.52 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.0963567 | 2.62200 | 21147.850 | 92.70 |
| ^3B3g | 2 | 0.4281223 | 11.64980 | 93961.976 | 52.53 |
| ^3B3g | 3 | 1.0027954 | 27.28745 | 220088.142 | 1.82 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.1588753 | 4.32322 | 34869.092 | 0.01 |
| ^1Au | 2 | 0.5439077 | 14.80048 | 119373.942 | 0.03 |
| ^1Au | 3 | 1.4004271 | 38.10756 | 307358.211 | 93.56 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.1606128 | 4.37050 | 35250.439 | 0.06 |
| ^3Au | 2 | 0.4541087 | 12.35693 | 99665.339 | 0.12 |
| ^3Au | 3 | 1.3545580 | 36.85940 | 297291.122 | 97.86 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.9408239934
2 ^1Ag -198.9367755970
3 ^1Ag -198.5367148002
1 ^3Ag -198.2486336362
2 ^3Ag -197.8210870204
3 ^3Ag -197.7651434479
1 ^1B3u -199.0199002789
2 ^1B3u -198.5341341258
3 ^1B3u -198.0907083562
1 ^3B3u -199.0445807163
2 ^3B3u -198.6139091301
3 ^3B3u -198.1259574709
1 ^1B2u -199.0199002789
2 ^1B2u -198.5341341258
3 ^1B2u -198.0907083562
1 ^3B2u -199.0445807163
2 ^3B2u -198.6139091301
3 ^3B2u -198.1259574709
1 ^1B1g -198.9408262662
2 ^1B1g -198.5335964801
3 ^1B1g -197.6379861878
1 ^3B1g -198.9467414947
2 ^3B1g -198.6190996752
3 ^3B1g -197.6924711390
1 ^1B1u -198.6187913989
2 ^1B1u -198.5461350950
3 ^1B1u -198.4750304402
1 ^3B1u -198.9946902152
2 ^3B1u -198.9280475886
3 ^3B1u -198.1559591606
1 ^1B2g -198.9877317404
2 ^1B2g -198.5699392595
3 ^1B2g -198.1021990758
1 ^3B2g -198.9936873094
2 ^3B2g -198.6619217336
3 ^3B2g -198.0872486349
1 ^1B3g -198.9877317404
2 ^1B3g -198.5699392595
3 ^1B3g -198.1021990758
1 ^3B3g -198.9936873094
2 ^3B3g -198.6619217336
3 ^3B3g -198.0872486349
1 ^1Au -198.9311687292
2 ^1Au -198.5461362963
3 ^1Au -197.6896169372
1 ^3Au -198.9294311853
2 ^3Au -198.6359353036
3 ^3Au -197.7354859703
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1475.684 287.023
Date and time (Linux) : Wed Oct 9 10:08:45 2019
Host name : nazare079.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 24 minutes 36 seconds
Total wall time used in DALTON: 4 minutes 47 seconds
Date and time (Linux) : Wed Oct 9 10:08:45 2019
Host name : nazare079.cluster
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