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BSE-PES/Data/diatomics/F2/DZ-FC/f2_f2-22.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +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 10:01:27 2019
Host name : nazare073.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/F2/DZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=9.0 Atoms=2
F 0.0000000 0.0000000000 0.000
F 0.00000000 0.0000000000 2.200
*******************************************************************
*********** 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 1.10000000 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 1.1000000000
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.1000000000
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: 1.164190 0.000000
Max interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr)
between atoms 2 and 1, "F _2" and "F _1".
Min YX interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F _2 F _1 1.164190
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 12.874629 0.000000 1.000000 0.000000
IC 12.874629 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 39253.87 MHz ( 1.309368 cm-1)
@ Nuclear repulsion energy : 36.818181818182 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 8 3 3 1 8 3 3 1
Symmetry Ag ( 1)
1 F s 1 + 2
2 F s 3 + 4
3 F s 5 + 6
4 F pz 11 - 12
5 F pz 17 - 18
6 F dxx 19 + 20
7 F dyy 25 + 26
8 F dzz 29 + 30
Symmetry B3u( 2)
9 F px 7 + 8
10 F px 13 + 14
11 F dxz 23 - 24
Symmetry B2u( 3)
12 F py 9 + 10
13 F py 15 + 16
14 F dyz 27 - 28
Symmetry B1g( 4)
15 F dxy 21 + 22
Symmetry B1u( 5)
16 F s 1 - 2
17 F s 3 - 4
18 F s 5 - 6
19 F pz 11 + 12
20 F pz 17 + 18
21 F dxx 19 - 20
22 F dyy 25 - 26
23 F dzz 29 - 30
Symmetry B2g( 6)
24 F px 7 - 8
25 F px 13 - 14
26 F dxz 23 + 24
Symmetry B3g( 7)
27 F py 9 - 10
28 F py 15 - 16
29 F dyz 27 + 28
Symmetry Au ( 8)
30 F dxy 21 - 22
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
All dipole components are zero by symmetry
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 15467 ( 14.3% )
HERMIT - Megabytes written: 0.179
Total CPU time used in HERMIT: 0.05 seconds
Total wall time used in HERMIT: 0.03 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
*** Output from Huckel module :
Using EWMO model: F
Using EHT model: T
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
Huckel EHT eigenvalues for symmetry : 1
-26.391465 -1.938391 -0.768459
Huckel EHT eigenvalues for symmetry : 2
-0.840192
Huckel EHT eigenvalues for symmetry : 3
-0.840192
Huckel EHT eigenvalues for symmetry : 5
-26.392756 -1.391026 -0.488304
Huckel EHT eigenvalues for symmetry : 6
-0.619808
Huckel EHT eigenvalues for symmetry : 7
-0.619808
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 10:01:27 2019
Host name : nazare073.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 -198.430936762 2.69D+00 -1.98D+02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.999909
@ MULPOP F _1 0.00; F _2 0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -198.635677476 5.05D-01 -2.05D-01 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.992935
@ MULPOP F _1 -0.00; F _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -198.646174122 1.33D-01 -1.05D-02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.997284
@ MULPOP F _1 -0.00; F _2 -0.00;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -198.647034322 3.40D-02 -8.60D-04 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.995835
@ MULPOP F _1 -0.00; F _2 -0.00;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -198.647094994 4.39D-03 -6.07D-05 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.996089
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 6 -198.647096073 4.82D-04 -1.08D-06 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.996064
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -198.647096090 4.24D-05 -1.64D-08 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.996065
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 8 -198.647096090 3.39D-06 -1.23D-10 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.996065
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -198.647096090 4.01D-07 -6.82D-13 3 1 1 0 2 1 1 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -198.647096089773 4.01D-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 -26.39998202 -1.95645832 -0.84776410 1.47783323 1.58620492
3.77334203 3.77585457 7.48440628
2 B3u -0.88426175 1.34770902 3.35209363
3 B2u -0.88426175 1.34770902 3.35209363
4 B1g 3.77334203
5 B1u -26.39946987 -1.41544373 0.37535507 1.30402431 2.29699818
4.00170297 5.50063200 8.27545085
6 B2g -0.59633372 1.49138246 4.62871595
7 B3g -0.59633372 1.49138246 4.62871595
8 Au 4.00170297
E(LUMO) : 0.37535507 au (symmetry 5)
- E(HOMO) : -0.59633372 au (symmetry 7)
------------------------------------------
gap : 0.97168879 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: -198.647096089773
@ Nuclear repulsion: 36.818181818182
@ Electronic energy: -235.465277907955
@ Final gradient norm: 0.000000400680
Date and time (Linux) : Wed Oct 9 10:01:27 2019
Host name : nazare073.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (Ag )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7075 -0.0020 -0.0043 -0.2368 -0.3023 0.0000 0.1221
2 F :s 0.0031 0.6425 0.2098 -1.0790 -1.2470 0.0000 0.6385
3 F :s -0.0008 -0.0752 0.1280 1.4745 1.4222 0.0000 -0.4802
4 F :pz -0.0016 -0.1955 0.6715 -0.6939 0.5790 -0.0000 -0.4216
5 F :pz 0.0012 0.0479 -0.0515 0.9159 -0.7718 -0.0000 0.4037
6 F :dxx -0.0005 -0.0029 0.0034 -0.0687 -0.0430 -0.3503 0.1704
7 F :dyy -0.0005 -0.0029 0.0034 -0.0687 -0.0430 0.3503 0.1704
8 F :dzz -0.0007 0.0174 -0.0258 -0.0423 -0.1717 -0.0000 -0.3738
Orbital 8
1 F :s 0.3649
2 F :s 2.7729
3 F :s -0.8586
4 F :pz 0.0223
5 F :pz -0.0557
6 F :dxx -0.5963
7 F :dyy -0.5963
8 F :dzz -0.4877
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3
1 F :px 0.6744 -0.9596 0.0442
2 F :px -0.0286 1.0666 0.0342
3 F :dxz -0.0233 0.0136 0.6675
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3
1 F :py 0.6744 -0.9596 0.0442
2 F :py -0.0286 1.0666 0.0342
3 F :dyz -0.0233 0.0136 0.6675
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1
1 F :dxy 0.7005
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7075 0.0018 0.0057 0.0091 0.5697 0.0000 0.2170
2 F :s 0.0027 0.7208 -0.3276 0.1615 2.2060 0.0000 0.5878
3 F :s -0.0020 0.0574 -0.5667 0.6245 -4.2781 -0.0000 -1.9904
4 F :pz -0.0013 0.1482 0.7008 0.9260 -0.1087 0.0000 0.2098
5 F :pz 0.0017 -0.0395 0.5439 -1.7145 1.4585 0.0000 0.8969
6 F :dxx -0.0004 0.0012 -0.0014 0.0003 0.0915 0.3569 0.3154
7 F :dyy -0.0004 0.0012 -0.0014 0.0003 0.0915 -0.3569 0.3154
8 F :dzz -0.0004 -0.0057 0.0118 0.0392 0.1215 0.0000 -0.4773
Orbital 8
1 F :s 0.3074
2 F :s 2.6262
3 F :s 0.1191
4 F :pz 0.1093
5 F :pz -0.5045
6 F :dxx -0.6032
7 F :dyy -0.6032
8 F :dzz -0.6620
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3
1 F :px 0.7597 -0.9079 0.0622
2 F :px 0.0340 1.4157 -0.2417
3 F :dxz 0.0012 0.0215 0.7707
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3
1 F :py 0.7597 -0.9079 0.0622
2 F :py 0.0340 1.4157 -0.2417
3 F :dyz 0.0012 0.0215 0.7707
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1
1 F :dxy 0.7139
Total CPU time used in SIRIUS : 0.05 seconds
Total wall time used in SIRIUS : 0.01 seconds
Date and time (Linux) : Wed Oct 9 10:01:27 2019
Host name : nazare073.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 -26.4000
Freezing HF-orbital 16 of symmetry 5 and with orbital energy -26.3995
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 : -199.0183680149547172
Iter. 1: Coupled cluster CC2 energy : -199.0183606762204533
Iter. 2: Coupled cluster CC2 energy : -199.0204044702594786
Iter. 3: Coupled cluster CC2 energy : -199.0205676995030046
Iter. 4: Coupled cluster CC2 energy : -199.0205630460238524
Iter. 5: Coupled cluster CC2 energy : -199.0205623425026999
Iter. 6: Coupled cluster CC2 energy : -199.0205629847047533
Iter. 7: Coupled cluster CC2 energy : -199.0205629694530671
Iter. 8: Coupled cluster CC2 energy : -199.0205629671105214
CC2 energy converged to within 0.10D-07 is -199.020562967111
Final 2-norm of the CC vector function: 5.79846127D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.6470960898
Total MP2 energy: -199.0183680150
Total CC2 energy: -199.0205629671
+--------------------------------------------+
! 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. 15
Start vector guessed from diagonal
... selected element no.619
Start vector guessed from diagonal
... selected element no.415
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1859354147 32.2709442169
2 1.5365923382 41.8128044879
3 1.6103070768 43.8186845641
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.834627552436672
@@ 1 2 -197.483970628944519
@@ 1 3 -197.410255890264864
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.2709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3691 %
Double Excitation Contribution : 4.6309 %
||T1||/||T2|| : 4.5381
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 | | 0.966625 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 7 1 | 768 | 0.059254 |
| 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.110447 |
| 5 5 1 1 | 2 1 2 2 | 8 7 | 781 | 0.046648 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.195314
Printed all double excitations greater than 0.043039
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 41.8128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9653 %
Double Excitation Contribution : 2.0347 %
||T1||/||T2|| : 6.9387
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 | | 0.677919 |
| 7 7 | 1 1 | 23 | | -0.677919 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | 831 | 0.044417 |
| 7 5 3 1 | 1 1 1 2 | 15 7 | 858 | -0.044417 |
| 2 5 6 1 | 1 1 1 2 | 22 7 | 984 | -0.033833 |
| 3 5 7 1 | 1 1 1 2 | 24 7 | 1029 | 0.033833 |
| 3 6 7 2 | 1 1 1 1 | 24 13 | 1035 | -0.030098 |
| 2 7 6 3 | 1 1 1 1 | 22 15 | 992 | 0.030098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.197955
Printed all double excitations greater than 0.028529
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 43.8187 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3693 %
Double Excitation Contribution : 5.6307 %
||T1||/||T2|| : 4.0939
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 | | 0.381348 |
| 3 3 | 1 1 | 13 | | 0.381348 |
| 6 6 | 1 1 | 21 | | -0.565738 |
| 7 7 | 1 1 | 23 | | -0.565738 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | 831 | -0.072802 |
| 7 5 3 1 | 1 1 1 2 | 15 7 | 858 | -0.072802 |
| 2 5 6 1 | 1 1 1 2 | 22 7 | 984 | 0.085309 |
| 3 5 7 1 | 1 1 1 2 | 24 7 | 1029 | 0.085309 |
| 3 2 7 6 | 1 1 1 1 | 24 22 | 1044 | -0.076965 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.194288
Printed all double excitations greater than 0.047458
--------------------------
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. 23
Start vector guessed from diagonal
... selected element no. 21
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0875092612 29.5926323385
2 1.3978796202 38.0382394236
3 1.4731105563 40.0853773300
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.933053705905991
@@ 1 2 -197.622683346946303
@@ 1 3 -197.547452410856181
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.5926 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1133 %
Double Excitation Contribution (+/-): 0.2132 % / 0.6736 %
||T1||/||T2|| : 10.5723
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 | | 0.978268 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.031181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.199111
Printed all double excitations greater than 0.018833
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 38.0382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7407 %
Double Excitation Contribution (+/-): 0.0976 % / 0.1617 %
||T1||/||T2|| : 19.6124
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 | | 0.372002 |
| 3 3 | 1 1 | 13 | | 0.372002 |
| 6 6 | 1 1 | 21 | | 0.577867 |
| 7 7 | 1 1 | 23 | | 0.577867 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 831 | 0.011233 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 831 | -0.011286 |
| 7 5 3 1 | 1 1 1 2 | 15 7 | (+) 858 | 0.011233 |
| 7 5 3 1 | 1 1 1 2 | 15 7 | (-) 858 | -0.011286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.199741
Printed all double excitations greater than 0.010184
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.0854 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5946 %
Double Excitation Contribution (+/-): 0.1293 % / 0.2761 %
||T1||/||T2|| : 15.6732
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 | | 0.317800 |
| 3 3 | 1 1 | 13 | | -0.317800 |
| 6 6 | 1 1 | 21 | | 0.629964 |
| 7 7 | 1 1 | 23 | | -0.629964 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 831 | 0.014983 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 831 | -0.015446 |
| 7 5 3 1 | 1 1 1 2 | 15 7 | (+) 858 | -0.014983 |
| 7 5 3 1 | 1 1 1 2 | 15 7 | (-) 858 | 0.015446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9983
Printed all single excitations greater than 0.199594
Printed all double excitations greater than 0.012735
*******************************************************************************
--------------------------
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. 14
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 0.3751148758 10.2073950072
2 1.3166589077 35.8281114110
3 1.6972429173 46.1843291199
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.645448091348442
@@ 2 2 -197.703904059406938
@@ 2 3 -197.323320049825469
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5199 %
Double Excitation Contribution : 2.4801 %
||T1||/||T2|| : 6.2707
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 | | 0.979029 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.040728 |
| 5 5 2 1 | 4 1 1 2 | 8 7 | 787 | -0.039444 |
| 5 5 2 1 | 6 1 1 2 | 10 7 | 789 | -0.038706 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.080128 |
| 2 5 5 1 | 2 6 1 1 | 13 6 | 773 | 0.037282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.197504
Printed all double excitations greater than 0.031496
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.8281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1601 %
Double Excitation Contribution : 3.8399 %
||T1||/||T2|| : 5.0043
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 | | 0.967582 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | 0.041036 |
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.048216 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | 0.043311 |
| 1 5 6 1 | 5 1 1 2 | 18 7 | 797 | 0.067037 |
| 1 5 6 1 | 1 2 1 2 | 14 8 | 812 | -0.040308 |
| 5 1 2 5 | 5 2 1 1 | 9 18 | 997 | 0.075062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.196123
Printed all double excitations greater than 0.039191
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.1843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8075 %
Double Excitation Contribution : 2.1925 %
||T1||/||T2|| : 6.6791
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.986720 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 2 4 1 1 | 15 4 | 737 | 0.029886 |
| 4 5 7 1 | 1 3 1 1 | 19 3 | 722 | -0.064839 |
| 1 7 6 3 | 3 1 1 1 | 16 15 | 947 | 0.062010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.197795
Printed all double excitations greater than 0.029614
*******************************************************************************
--------------------------
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. 14
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 0.3116247616 8.4797411173
2 1.2887826587 35.0695600887
3 1.6712789494 45.4778136138
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.708938205508304
@@ 2 2 -197.731780308423765
@@ 2 3 -197.349284017724273
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2387 %
Double Excitation Contribution (+/-): 0.2063 % / 0.5551 %
||T1||/||T2|| : 11.4171
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 | | 0.986191 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 2 2 1 1 | 14 16 | (+) 299 | 0.018612 |
| 7 4 6 2 | 1 1 1 1 | 8 5 | (+) 508 | 0.017774 |
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.024953 |
| 5 5 2 1 | 6 1 1 2 | 10 7 | (-) 789 | 0.018948 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.035773 |
| 2 5 5 1 | 2 6 1 1 | 13 6 | (-) 773 | -0.017975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.199237
Printed all double excitations greater than 0.017451
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.0696 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7604 %
Double Excitation Contribution (+/-): 0.3945 % / 0.8450 %
||T1||/||T2|| : 8.9260
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 | | 0.970027 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 1 1 2 | 18 7 | (+) 797 | 0.035040 |
| 1 5 6 1 | 5 1 1 2 | 18 7 | (-) 797 | -0.031916 |
| 5 1 2 5 | 5 2 1 1 | 9 18 | (-) 997 | -0.034565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.198757
Printed all double excitations greater than 0.022267
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 45.4778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2683 %
Double Excitation Contribution (+/-): 0.2193 % / 0.5123 %
||T1||/||T2|| : 11.6480
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.965791 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 2 4 1 1 | 6 4 | (+) 63 | -0.021216 |
| 6 1 5 1 | 2 4 1 1 | 12 4 | (+) 69 | -0.018678 |
| 4 5 7 1 | 1 3 1 1 | 19 3 | (-) 722 | 0.025983 |
| 1 7 6 3 | 3 1 1 1 | 16 15 | (-) 947 | -0.026110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.199267
Printed all double excitations greater than 0.017107
*******************************************************************************
--------------------------
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. 15
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 0.3751148758 10.2073950072
2 1.3166589077 35.8281114110
3 1.6972429173 46.1843291199
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.645448091348442
@@ 3 2 -197.703904059406938
@@ 3 3 -197.323320049825497
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5199 %
Double Excitation Contribution : 2.4801 %
||T1||/||T2|| : 6.2707
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 | | 0.979029 |
+-----------------------------------------------------------------------------+
| 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.040728 |
| 4 5 6 1 | 1 2 1 2 | 14 8 | 812 | -0.038706 |
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.080128 |
| 1 5 7 1 | 5 1 1 2 | 19 7 | 798 | 0.037282 |
| 1 5 7 1 | 2 2 1 2 | 16 8 | 814 | -0.039444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.197504
Printed all double excitations greater than 0.031496
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.8281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1601 %
Double Excitation Contribution : 3.8399 %
||T1||/||T2|| : 5.0043
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 | | 0.967582 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | 0.043311 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.048216 |
| 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | 0.041036 |
| 7 5 1 1 | 1 4 2 2 | 3 10 | 839 | -0.040308 |
| 8 5 2 1 | 1 3 1 2 | 5 9 | 822 | 0.067037 |
| 1 1 7 5 | 1 3 1 1 | 15 19 | 1022 | 0.075062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.196123
Printed all double excitations greater than 0.039191
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.1843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8075 %
Double Excitation Contribution : 2.1925 %
||T1||/||T2|| : 6.6791
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.986720 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 5 3 1 1 | 19 3 | 722 | -0.064839 |
| 1 5 7 1 | 3 4 1 1 | 17 4 | 739 | 0.029886 |
| 1 7 7 3 | 2 1 1 1 | 16 15 | 947 | 0.062010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.197795
Printed all double excitations greater than 0.029614
*******************************************************************************
--------------------------
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. 15
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 0.3116247616 8.4797411173
2 1.2887826587 35.0695600887
3 1.6712789494 45.4778136138
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.708938205508304
@@ 3 2 -197.731780308423765
@@ 3 3 -197.349284017724273
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2387 %
Double Excitation Contribution (+/-): 0.2063 % / 0.5551 %
||T1||/||T2|| : 11.4171
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 | | 0.986191 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 1 1 | 2 18 | (+) 325 | 0.018612 |
| 4 1 1 2 | 1 5 1 1 | 1 9 | (+) 545 | 0.017774 |
| 4 5 6 1 | 1 2 1 2 | 14 8 | (-) 812 | 0.018948 |
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.035773 |
| 1 5 7 1 | 5 1 1 2 | 19 7 | (-) 798 | -0.017975 |
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.024953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.199237
Printed all double excitations greater than 0.017451
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.0696 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7604 %
Double Excitation Contribution (+/-): 0.3945 % / 0.8450 %
||T1||/||T2|| : 8.9260
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 | | 0.970027 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 3 1 2 | 5 9 | (+) 822 | 0.035040 |
| 8 5 2 1 | 1 3 1 2 | 5 9 | (-) 822 | -0.031916 |
| 1 1 7 5 | 1 3 1 1 | 15 19 | (-) 1022 | -0.034565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.198757
Printed all double excitations greater than 0.022267
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 45.4778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2683 %
Double Excitation Contribution (+/-): 0.2193 % / 0.5123 %
||T1||/||T2|| : 11.6480
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.965791 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 4 1 1 | 6 4 | (+) 63 | -0.021216 |
| 5 1 7 1 | 1 4 1 1 | 14 4 | (+) 71 | -0.018678 |
| 1 5 7 1 | 5 3 1 1 | 19 3 | (-) 722 | 0.025983 |
| 1 7 7 3 | 2 1 1 1 | 16 15 | (-) 947 | -0.026110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.199267
Printed all double excitations greater than 0.017107
*******************************************************************************
--------------------------
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. 8
Start vector guessed from diagonal
... selected element no. 10
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.5247149004 41.4896029649
2 1.5365921895 41.8128004413
3 1.6545365505 45.0222297658
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.495848066730531
@@ 4 2 -197.483970777654520
@@ 4 3 -197.366026416585498
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 41.4896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3081 %
Double Excitation Contribution : 1.6919 %
||T1||/||T2|| : 7.6227
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 | | 0.223072 |
| 3 2 | 1 1 | 3 | | -0.223072 |
| 6 7 | 1 1 | 10 | | 0.664646 |
| 7 6 | 1 1 | 8 | | -0.664646 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | -0.040140 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | 0.040140 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | 0.027566 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.027566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.198301
Printed all double excitations greater than 0.026015
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 41.8128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6490 %
Double Excitation Contribution : 2.3510 %
||T1||/||T2|| : 6.4448
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 | | 0.676825 |
| 7 6 | 1 1 | 8 | | 0.676825 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.055548 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | 0.044346 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | 0.044346 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | -0.033784 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.033784 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.197635
Printed all double excitations greater than 0.030666
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 45.0222 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7789 %
Double Excitation Contribution : 5.2211 %
||T1||/||T2|| : 4.2607
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 | | -0.659798 |
| 3 2 | 1 1 | 3 | | 0.659798 |
| 6 7 | 1 1 | 10 | | 0.196305 |
| 7 6 | 1 1 | 8 | | -0.196305 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | -0.059006 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | 0.059006 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | 0.089300 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.089300 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.194709
Printed all double excitations greater than 0.045699
*******************************************************************************
--------------------------
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. 8
Start vector guessed from diagonal
... selected element no. 10
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.4731111105 40.0853924118
2 1.5250207458 41.4979254415
3 1.6393875281 44.6100038962
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.547451856608916
@@ 4 2 -197.495542221332585
@@ 4 3 -197.381175439007677
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 40.0854 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5946 %
Double Excitation Contribution (+/-): 0.1293 % / 0.2761 %
||T1||/||T2|| : 15.6734
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 | | 0.317799 |
| 3 2 | 1 1 | 3 | | 0.317799 |
| 6 7 | 1 1 | 10 | | 0.629964 |
| 7 6 | 1 1 | 8 | | 0.629964 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 2 1 | 2 6 | (+) 1043 | 0.014983 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.015445 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | (+) 1093 | 0.014983 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.015445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9983
Printed all single excitations greater than 0.199594
Printed all double excitations greater than 0.012735
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 41.4979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2666 %
Double Excitation Contribution (+/-): 0.2263 % / 0.5071 %
||T1||/||T2|| : 11.6339
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 | | -0.223063 |
| 3 2 | 1 1 | 3 | | 0.223063 |
| 6 7 | 1 1 | 10 | | -0.668242 |
| 7 6 | 1 1 | 8 | | 0.668242 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.026664 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | (+) 1043 | 0.019525 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.020223 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | (+) 1093 | -0.019525 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | 0.020223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9974
Printed all single excitations greater than 0.199265
Printed all double excitations greater than 0.017128
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 44.6100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5876 %
Double Excitation Contribution (+/-): 0.9480 % / 1.4644 %
||T1||/||T2|| : 6.3602
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 | | -0.631117 |
| 3 2 | 1 1 | 3 | | -0.631117 |
| 6 7 | 1 1 | 10 | | 0.299249 |
| 7 6 | 1 1 | 8 | | 0.299249 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | 0.043797 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | 0.043797 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | (+) 1043 | 0.031105 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.032746 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | (+) 1093 | 0.031105 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.032746 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | 0.046816 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | 0.046816 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.197573
Printed all double excitations greater than 0.031064
*******************************************************************************
--------------------------
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. 24
Start vector guessed from diagonal
... selected element no. 22
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8196225777 22.3030648690
2 1.3788543742 37.5205361446
3 1.4725665639 40.0705745440
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.200940389407037
@@ 5 2 -197.641708592958139
@@ 5 3 -197.547996403248874
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.3031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4386 %
Double Excitation Contribution : 2.5614 %
||T1||/||T2|| : 6.1678
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 | | 0.957289 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.092717 |
| 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | 0.043577 |
| 3 1 7 1 | 1 2 1 2 | 24 7 | 174 | 0.034607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.197422
Printed all double excitations greater than 0.032008
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.5205 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4714 %
Double Excitation Contribution : 2.5286 %
||T1||/||T2|| : 6.2087
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 | | -0.695321 |
| 3 7 | 1 1 | 24 | | 0.695321 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 7 | 155 | -0.052188 |
| 5 1 1 1 | 1 2 2 2 | 7 7 | 157 | 0.052188 |
| 7 1 3 1 | 1 2 1 2 | 15 7 | 165 | 0.039290 |
| 1 1 5 1 | 1 2 1 2 | 17 7 | 167 | -0.039290 |
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | 0.044221 |
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.044221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.197455
Printed all double excitations greater than 0.031803
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.0706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9052 %
Double Excitation Contribution : 4.0948 %
||T1||/||T2|| : 4.8395
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 | | 0.580931 |
| 3 7 | 1 1 | 24 | | 0.580931 |
| 5 1 | 1 1 | 1 | | -0.333193 |
| 5 1 | 2 2 | 8 | | 0.375465 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 7 | 155 | 0.064442 |
| 5 1 1 1 | 1 2 2 2 | 7 7 | 157 | 0.064442 |
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | -0.054445 |
| 3 1 7 1 | 2 1 1 2 | 25 6 | 150 | 0.042488 |
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.042030 |
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.042030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.195862
Printed all double excitations greater than 0.040471
*******************************************************************************
--------------------------
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. 24
Start vector guessed from diagonal
... selected element no. 22
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5829551467 15.8630164739
2 1.2642647040 34.4023926041
3 1.3305286147 36.2055253382
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.437607820417014
@@ 5 2 -197.756298263092560
@@ 5 3 -197.690034352364989
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5533 %
Double Excitation Contribution (+/-): 0.1262 % / 0.3206 %
||T1||/||T2|| : 14.9278
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 | | 0.984662 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 1 2 1 | 7 1 | (-) 7 | 0.013870 |
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.015530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.199553
Printed all double excitations greater than 0.013368
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.4024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4041 %
Double Excitation Contribution (+/-): 0.2300 % / 0.3658 %
||T1||/||T2|| : 12.9157
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 | | 0.666642 |
| 3 7 | 1 1 | 24 | | 0.666642 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 7 | (-) 155 | 0.022383 |
| 5 1 1 1 | 1 2 2 2 | 7 7 | (-) 157 | 0.022383 |
| 6 1 1 2 | 1 1 2 1 | 3 5 | (+) 679 | -0.018401 |
| 7 1 1 3 | 1 1 2 1 | 3 6 | (+) 1059 | -0.018401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9437
Printed all single excitations greater than 0.199403
Printed all double excitations greater than 0.015439
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.2055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1852 %
Double Excitation Contribution (+/-): 0.3030 % / 0.5119 %
||T1||/||T2|| : 11.0328
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 | | 0.694584 |
| 3 7 | 1 1 | 24 | | -0.694584 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 7 | (-) 155 | 0.023904 |
| 5 1 1 1 | 1 2 2 2 | 7 7 | (-) 157 | -0.023904 |
| 6 1 1 2 | 1 1 2 1 | 3 5 | (+) 679 | -0.022950 |
| 7 1 1 3 | 1 1 2 1 | 3 6 | (+) 1059 | 0.022950 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.199183
Printed all double excitations greater than 0.018054
*******************************************************************************
--------------------------
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. 14
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6381148819 17.3639892221
2 1.4948549230 40.6770716475
3 1.5766240863 42.9021237658
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.382448085185928
@@ 6 2 -197.525708044125764
@@ 6 3 -197.443938880854830
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.3640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4001 %
Double Excitation Contribution : 3.5999 %
||T1||/||T2|| : 5.1748
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 | | 0.973735 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.053687 |
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.112265 |
| 1 1 5 2 | 5 2 1 1 | 21 6 | 146 | 0.046071 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.056403 |
| 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.048390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.196367
Printed all double excitations greater than 0.037947
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 40.6771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7191 %
Double Excitation Contribution : 2.2809 %
||T1||/||T2|| : 6.5454
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 | | 0.879969 |
| 5 2 | 2 1 | 6 | | -0.411402 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 3 2 1 1 | 3 6 | 128 | 0.055658 |
| 1 1 5 2 | 3 1 1 1 | 19 5 | 119 | 0.036412 |
| 1 1 5 2 | 5 2 1 1 | 21 6 | 146 | 0.030375 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.197706
Printed all double excitations greater than 0.030205
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.9021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7170 %
Double Excitation Contribution : 3.2830 %
||T1||/||T2|| : 5.4277
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 | | 0.249992 |
| 1 6 | 2 1 | 15 | | 0.939348 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.050203 |
| 1 1 5 2 | 4 1 1 1 | 20 5 | 120 | 0.069601 |
| 5 5 1 6 | 5 5 1 1 | 5 17 | 405 | -0.052791 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | 0.043322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.196690
Printed all double excitations greater than 0.036238
*******************************************************************************
--------------------------
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. 14
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5868139492 15.9680198311
2 1.4435991825 39.2823320013
3 1.5550225964 42.3143173263
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.433749017923475
@@ 6 2 -197.576963784571262
@@ 6 3 -197.465540370692793
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9680 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0580 %
Double Excitation Contribution (+/-): 0.2223 % / 0.7196 %
||T1||/||T2|| : 10.2547
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 | | 0.985429 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.046709 |
| 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | 0.021868 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.027706 |
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.023559 |
| 7 5 2 7 | 2 1 1 1 | 4 14 | (+) 1287 | 0.021752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.199056
Printed all double excitations greater than 0.019411
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 39.2823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3616 %
Double Excitation Contribution (+/-): 0.1887 % / 0.4497 %
||T1||/||T2|| : 12.4756
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 | | 0.879510 |
| 5 2 | 2 1 | 6 | | -0.449282 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 3 2 1 1 | 3 6 | (-) 128 | 0.022073 |
| 1 1 5 2 | 3 1 1 1 | 19 5 | (-) 119 | 0.016053 |
| 5 1 2 1 | 3 1 1 2 | 7 6 | (+) 577 | -0.023092 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.199361
Printed all double excitations greater than 0.015980
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.3143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9042 %
Double Excitation Contribution (+/-): 0.3519 % / 0.7439 %
||T1||/||T2|| : 9.5004
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 | | 0.957683 |
| 5 2 | 2 1 | 6 | | 0.217037 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | -0.030437 |
| 1 1 5 2 | 4 1 1 1 | 20 5 | (-) 120 | 0.034071 |
| 5 1 2 1 | 4 1 1 2 | 8 6 | (+) 578 | -0.035121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.198901
Printed all double excitations greater than 0.020936
*******************************************************************************
--------------------------
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. 15
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6381148819 17.3639892221
2 1.4948549230 40.6770716475
3 1.5766240863 42.9021237658
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.382448085185928
@@ 7 2 -197.525708044125764
@@ 7 3 -197.443938880854830
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.3640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4001 %
Double Excitation Contribution : 3.5999 %
||T1||/||T2|| : 5.1748
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 | | 0.973735 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.053687 |
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.112265 |
| 2 1 6 3 | 1 1 1 1 | 22 6 | 147 | 0.046071 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.056403 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.048390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.196367
Printed all double excitations greater than 0.037947
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 40.6771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7191 %
Double Excitation Contribution : 2.2809 %
||T1||/||T2|| : 6.5454
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 | | 0.879969 |
| 5 3 | 2 1 | 7 | | -0.411402 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 20 5 | 120 | 0.036412 |
| 5 1 1 3 | 4 1 1 1 | 4 6 | 129 | 0.055658 |
| 2 1 6 3 | 1 1 1 1 | 22 6 | 147 | 0.030375 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.197706
Printed all double excitations greater than 0.030205
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.9021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7170 %
Double Excitation Contribution : 3.2830 %
||T1||/||T2|| : 5.4277
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 | | 0.249992 |
| 1 7 | 2 1 | 16 | | 0.939348 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 5 1 1 1 | 21 5 | 121 | 0.069601 |
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.050203 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | 0.043322 |
| 1 5 5 7 | 3 5 1 1 | 19 18 | 444 | -0.052791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.196690
Printed all double excitations greater than 0.036238
*******************************************************************************
--------------------------
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. 15
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5868139492 15.9680198311
2 1.4435991825 39.2823320013
3 1.5550225964 42.3143173263
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.433749017923475
@@ 7 2 -197.576963784571262
@@ 7 3 -197.465540370692793
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9680 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0580 %
Double Excitation Contribution (+/-): 0.2223 % / 0.7196 %
||T1||/||T2|| : 10.2547
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 | | 0.985429 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.046709 |
| 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | 0.021868 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.027706 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | (+) 413 | -0.021752 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.023559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.199056
Printed all double excitations greater than 0.019411
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 39.2823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3616 %
Double Excitation Contribution (+/-): 0.1887 % / 0.4497 %
||T1||/||T2|| : 12.4756
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 | | 0.879510 |
| 5 3 | 2 1 | 7 | | -0.449282 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 20 5 | (-) 120 | 0.016053 |
| 5 1 1 3 | 4 1 1 1 | 4 6 | (-) 129 | 0.022073 |
| 3 1 5 1 | 1 2 1 2 | 12 7 | (+) 810 | -0.023092 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.199361
Printed all double excitations greater than 0.015980
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.3143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9042 %
Double Excitation Contribution (+/-): 0.3519 % / 0.7439 %
||T1||/||T2|| : 9.5004
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 | | 0.957683 |
| 5 3 | 2 1 | 7 | | 0.217037 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 5 1 1 1 | 21 5 | (-) 121 | 0.034071 |
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | -0.030437 |
| 3 1 5 1 | 2 2 1 2 | 13 7 | (+) 811 | -0.035121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.198901
Printed all double excitations greater than 0.020936
*******************************************************************************
--------------------------
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. 10
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no.755
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.3714744284 37.3197176049
2 1.3788545772 37.5205416685
3 1.8073078448 49.1793481506
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.649088538725209
@@ 8 2 -197.641708389959291
@@ 8 3 -197.213255122308482
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 37.3197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6187 %
Double Excitation Contribution : 2.3813 %
||T1||/||T2|| : 6.4027
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 | | -0.694683 |
| 3 6 | 1 1 | 8 | | 0.694683 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | 0.038064 |
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.051241 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.051241 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.038066 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.197604
Printed all double excitations greater than 0.030863
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.5205 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4714 %
Double Excitation Contribution : 2.5286 %
||T1||/||T2|| : 6.2087
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 | | 0.695315 |
| 3 6 | 1 1 | 8 | | 0.695328 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | -0.039289 |
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.052185 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | 0.052185 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.039291 |
| 5 6 1 7 | 3 1 2 1 | 9 10 | 234 | -0.032797 |
| 5 6 1 7 | 2 2 2 1 | 8 11 | 258 | -0.032796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.197455
Printed all double excitations greater than 0.031803
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 49.1793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3249 %
Double Excitation Contribution : 4.6751 %
||T1||/||T2|| : 4.5155
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 5 | | 0.689197 |
| 7 2 | 1 1 | 3 | | -0.688769 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | 0.080441 |
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.056373 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.056414 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.080389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.195269
Printed all double excitations greater than 0.043244
*******************************************************************************
--------------------------
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. 10
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.3305289293 36.2055338969
2 1.3719838541 37.3335797845
3 1.7846012772 48.5614710145
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.690034037839183
@@ 8 2 -197.648579112984777
@@ 8 3 -197.235961689945185
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 36.2055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1852 %
Double Excitation Contribution (+/-): 0.3030 % / 0.5119 %
||T1||/||T2|| : 11.0329
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 | | 0.694584 |
| 3 6 | 1 1 | 8 | | 0.694585 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.023903 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.023903 |
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.022949 |
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.022949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.199184
Printed all double excitations greater than 0.018054
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.3336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0162 %
Double Excitation Contribution (+/-): 0.3655 % / 0.6182 %
||T1||/||T2|| : 10.0323
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.699679 |
| 3 6 | 1 1 | 8 | | -0.699677 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | -0.025823 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.025824 |
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | 0.024792 |
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.024792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.199014
Printed all double excitations greater than 0.019837
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 48.5615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9673 %
Double Excitation Contribution (+/-): 0.7750 % / 1.2577 %
||T1||/||T2|| : 6.9423
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 5 | | -0.694374 |
| 7 2 | 1 1 | 3 | | -0.694368 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | -0.038713 |
| 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | -0.041664 |
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.030191 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.030193 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | -0.038713 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | -0.041663 |
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.028926 |
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.028928 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.197957
Printed all double excitations greater than 0.028515
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 : -199.0205629671105214
Iter. 1: Coupled cluster CCSD energy : -199.0209815035721874
Iter. 2: Coupled cluster CCSD energy : -199.0261994842134072
Iter. 3: Coupled cluster CCSD energy : -199.0264052575043934
Iter. 4: Coupled cluster CCSD energy : -199.0264702449376557
Iter. 5: Coupled cluster CCSD energy : -199.0264635215706335
Iter. 6: Coupled cluster CCSD energy : -199.0264539801390811
Iter. 7: Coupled cluster CCSD energy : -199.0264535879483958
Iter. 8: Coupled cluster CCSD energy : -199.0264534355999047
Iter. 9: Coupled cluster CCSD energy : -199.0264534368991747
CCSD energy converged to within 0.10D-07 is -199.026453436899
Final 2-norm of the CC vector function: 8.84467289D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.6470960898
Total RSTAR energy: -199.0205629671
Total CCSD energy: -199.0264534369
+--------------------------------------------+
! 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 0.8827845495 24.0217895517
2 0.8929768508 24.2991361779
3 1.1583342252 31.5198776456
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.143668887376435
@@ 1 2 -198.133476586093593
@@ 1 3 -197.868119211695642
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.0218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3242 %
Double Excitation Contribution : 99.6758 %
||T1||/||T2|| : 0.0570
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 | | -0.037893 |
| 7 7 | 1 1 | 23 | | 0.037893 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.648880 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.648880 |
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | 0.223274 |
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.223274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.011387
Printed all double excitations greater than 0.199676
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.2991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.4859 %
Double Excitation Contribution : 95.5141 %
||T1||/||T2|| : 0.2167
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 | | -0.202147 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.629885 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.629885 |
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.226886 |
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.226886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.042360
Printed all double excitations greater than 0.195463
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.5199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3332 %
Double Excitation Contribution : 10.6668 %
||T1||/||T2|| : 2.8939
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 | | 0.935594 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.212360 |
| 5 5 1 1 | 2 1 2 2 | 8 7 | 781 | 0.068210 |
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.100811 |
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.100811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.189032
Printed all double excitations greater than 0.065320
--------------------------
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 1.0775258718 29.3209704925
2 1.3915500891 37.8660041213
3 1.4684524156 39.9586228738
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.948927565143691
@@ 1 2 -197.634903347821535
@@ 1 3 -197.558001021342307
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.3210 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8320 %
Double Excitation Contribution (+/-): 0.1800 % / 0.9880 %
||T1||/||T2|| : 9.1987
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 | | 0.976800 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.039068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.198829
Printed all double excitations greater than 0.021615
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.8660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6598 %
Double Excitation Contribution (+/-): 0.0973 % / 0.2428 %
||T1||/||T2|| : 17.1162
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 | | 0.385797 |
| 3 3 | 1 1 | 13 | | 0.385797 |
| 6 6 | 1 1 | 21 | | 0.569051 |
| 7 7 | 1 1 | 23 | | 0.569051 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 831 | -0.012076 |
| 7 5 3 1 | 1 1 1 2 | 15 7 | (-) 858 | -0.012076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.199660
Printed all double excitations greater than 0.011665
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.9586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5499 %
Double Excitation Contribution (+/-): 0.0918 % / 0.3582 %
||T1||/||T2|| : 14.8726
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 | | 0.343820 |
| 3 3 | 1 1 | 13 | | -0.343820 |
| 6 6 | 1 1 | 21 | | 0.615969 |
| 7 7 | 1 1 | 23 | | -0.615969 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | -0.015118 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 831 | -0.014887 |
| 7 5 3 1 | 1 1 1 2 | 15 7 | (-) 858 | 0.014887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9980
Printed all single excitations greater than 0.199549
Printed all double excitations greater than 0.013417
*******************************************************************************
--------------------------
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 0.3731552404 10.1540706155
2 1.3098514713 35.6428716434
3 1.4735963484 40.0985964073
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.653298196536809
@@ 2 2 -197.716601965602081
@@ 2 3 -197.552857088478703
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6687 %
Double Excitation Contribution : 3.3313 %
||T1||/||T2|| : 5.3869
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 | | 0.974511 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.051639 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.109371 |
| 2 5 5 1 | 2 6 1 1 | 13 6 | 773 | 0.037378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.196640
Printed all double excitations greater than 0.036504
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.6429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5042 %
Double Excitation Contribution : 6.4958 %
||T1||/||T2|| : 3.7940
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 | | 0.953332 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | 0.057514 |
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.085795 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | 0.058432 |
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.082635 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | -0.076115 |
| 1 5 6 1 | 5 1 1 2 | 18 7 | 797 | 0.055818 |
| 5 1 2 5 | 5 2 1 1 | 9 18 | 997 | 0.099028 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.193395
Printed all double excitations greater than 0.050974
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.0986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.2365 %
Double Excitation Contribution : 96.7635 %
||T1||/||T2|| : 0.1829
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 | | 0.038648 |
| 2 1 | 1 2 | 3 | | -0.077000 |
| 5 6 | 1 1 | 13 | | 0.111044 |
| 5 6 | 2 1 | 14 | | -0.103899 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.396829 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | -0.876540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.035981
Printed all double excitations greater than 0.196737
*******************************************************************************
--------------------------
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 0.3087686368 8.4020220075
2 1.2816790562 34.8762612331
3 1.4371316553 39.1063416316
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.717684800117468
@@ 2 2 -197.744774380663813
@@ 2 3 -197.589321781639114
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4020 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1021 %
Double Excitation Contribution (+/-): 0.1610 % / 0.7369 %
||T1||/||T2|| : 10.5057
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 | | 0.985004 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.029522 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.044557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.199100
Printed all double excitations greater than 0.018952
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.8763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2810 %
Double Excitation Contribution (+/-): 0.3103 % / 1.4087 %
||T1||/||T2|| : 7.5613
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 | | 0.965275 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 2 1 1 | 9 16 | (-) 294 | -0.032563 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | -0.030933 |
| 5 5 6 5 | 2 2 1 1 | 14 16 | (-) 299 | -0.026444 |
| 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | -0.038297 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.026635 |
| 1 5 6 1 | 5 1 1 2 | 18 7 | (+) 797 | 0.029953 |
| 1 5 6 1 | 5 1 1 2 | 18 7 | (-) 797 | -0.028444 |
| 5 1 2 5 | 5 2 1 1 | 9 18 | (-) 997 | -0.046901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.198274
Printed all double excitations greater than 0.026222
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.1063 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.5405 %
Double Excitation Contribution (+/-): 1.6422 % / 88.8174 %
||T1||/||T2|| : 0.3248
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 | | -0.099506 |
| 2 1 | 1 2 | 3 | | -0.169429 |
| 5 6 | 1 1 | 13 | | -0.137040 |
| 5 6 | 2 1 | 14 | | 0.171309 |
| 5 6 | 3 1 | 15 | | 0.069053 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | 0.372971 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.841517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.061775
Printed all double excitations greater than 0.190220
*******************************************************************************
--------------------------
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 0.3731552404 10.1540706155
2 1.3098514713 35.6428716434
3 1.4735963484 40.0985964073
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.653298196536838
@@ 3 2 -197.716601965602081
@@ 3 3 -197.552857088478703
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6687 %
Double Excitation Contribution : 3.3313 %
||T1||/||T2|| : 5.3869
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 | | 0.974511 |
+-----------------------------------------------------------------------------+
| 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.051639 |
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.109371 |
| 1 5 7 1 | 5 1 1 2 | 19 7 | 798 | 0.037378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.196640
Printed all double excitations greater than 0.036504
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.6429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5042 %
Double Excitation Contribution : 6.4958 %
||T1||/||T2|| : 3.7940
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 | | 0.953332 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.082635 |
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | 0.058432 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.085795 |
| 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | 0.057514 |
| 8 5 2 1 | 1 3 1 2 | 5 9 | 822 | 0.055818 |
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | -0.076115 |
| 1 1 7 5 | 1 3 1 1 | 15 19 | 1022 | 0.099028 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.193395
Printed all double excitations greater than 0.050974
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.0986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.2365 %
Double Excitation Contribution : 96.7635 %
||T1||/||T2|| : 0.1829
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 | | 0.038648 |
| 3 1 | 1 2 | 3 | | -0.077000 |
| 5 7 | 1 1 | 14 | | 0.111044 |
| 5 7 | 2 1 | 15 | | -0.103899 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.396829 |
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | -0.876540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.035981
Printed all double excitations greater than 0.196737
*******************************************************************************
--------------------------
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 0.3087686368 8.4020220075
2 1.2816790562 34.8762612331
3 1.4371316553 39.1063416316
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.717684800117468
@@ 3 2 -197.744774380663813
@@ 3 3 -197.589321781639114
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4020 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1021 %
Double Excitation Contribution (+/-): 0.1610 % / 0.7369 %
||T1||/||T2|| : 10.5057
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 | | 0.985004 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.044557 |
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.029522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.199100
Printed all double excitations greater than 0.018952
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.8763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2810 %
Double Excitation Contribution (+/-): 0.3103 % / 1.4087 %
||T1||/||T2|| : 7.5613
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 | | 0.965275 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 1 1 | 2 18 | (-) 325 | -0.026444 |
| 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | -0.038297 |
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | -0.030933 |
| 5 5 7 5 | 1 3 1 1 | 14 17 | (-) 318 | -0.032563 |
| 8 5 2 1 | 1 3 1 2 | 5 9 | (+) 822 | 0.029953 |
| 8 5 2 1 | 1 3 1 2 | 5 9 | (-) 822 | -0.028444 |
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.026635 |
| 1 1 7 5 | 1 3 1 1 | 15 19 | (-) 1022 | -0.046901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.198274
Printed all double excitations greater than 0.026222
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.1063 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.5405 %
Double Excitation Contribution (+/-): 1.6422 % / 88.8174 %
||T1||/||T2|| : 0.3248
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 | | -0.099506 |
| 3 1 | 1 2 | 3 | | -0.169429 |
| 5 7 | 1 1 | 14 | | -0.137040 |
| 5 7 | 2 1 | 15 | | 0.171309 |
| 5 7 | 3 1 | 16 | | 0.069053 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | 0.372971 |
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.841517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.061775
Printed all double excitations greater than 0.190220
*******************************************************************************
--------------------------
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 0.8827847999 24.0217963661
2 1.5223747482 41.4259241861
3 1.5306548285 41.6512366310
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.143668636951418
@@ 4 2 -197.504078688653323
@@ 4 3 -197.495798608404272
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.0218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1667 %
Double Excitation Contribution : 99.8333 %
||T1||/||T2|| : 0.0409
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 | | -0.027178 |
| 7 6 | 1 1 | 8 | | -0.027178 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.930859 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.320305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.008167
Printed all double excitations greater than 0.199833
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 41.4259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2094 %
Double Excitation Contribution : 1.7906 %
||T1||/||T2|| : 7.4058
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 | | 0.265801 |
| 3 2 | 1 1 | 3 | | -0.265801 |
| 6 7 | 1 1 | 10 | | 0.648362 |
| 7 6 | 1 1 | 8 | | -0.648362 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | -0.036744 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | 0.036744 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.198201
Printed all double excitations greater than 0.026763
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.6512 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.3173 %
Double Excitation Contribution : 11.6827 %
||T1||/||T2|| : 2.7495
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 | | 0.246469 |
| 3 2 | 1 1 | 3 | | 0.246469 |
| 6 7 | 1 1 | 10 | | 0.617080 |
| 7 6 | 1 1 | 8 | | 0.617080 |
+-----------------------------------------------------------------------------+
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.293379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.187955
Printed all double excitations greater than 0.068360
*******************************************************************************
--------------------------
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 0.8572101893 23.3258758106
2 1.4684540146 39.9586663849
3 1.4958093407 40.7030426743
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.169243247568545
@@ 4 2 -197.557999422338781
@@ 4 3 -197.530644096210438
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.3259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6592 %
Double Excitation Contribution (+/-): 0.0914 % / 99.2494 %
||T1||/||T2|| : 0.0815
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 | | 0.054586 |
| 7 6 | 1 1 | 8 | | -0.054586 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.943170 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.270028 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.016238
Printed all double excitations greater than 0.199340
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 39.9587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5500 %
Double Excitation Contribution (+/-): 0.0918 % / 0.3581 %
||T1||/||T2|| : 14.8740
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 | | 0.343827 |
| 3 2 | 1 1 | 3 | | 0.343827 |
| 6 7 | 1 1 | 10 | | 0.615965 |
| 7 6 | 1 1 | 8 | | 0.615965 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.014882 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.014882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9978
Printed all single excitations greater than 0.199550
Printed all double excitations greater than 0.013416
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.7030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.7277 %
Double Excitation Contribution (+/-): 0.0965 % / 31.1758 %
||T1||/||T2|| : 1.4825
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 | | -0.313246 |
| 3 2 | 1 1 | 3 | | 0.313246 |
| 6 7 | 1 1 | 10 | | -0.495266 |
| 7 6 | 1 1 | 8 | | 0.495266 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.129210 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.523766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.165804
Printed all double excitations greater than 0.111843
*******************************************************************************
--------------------------
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 0.8165612588 22.2197621447
2 1.3746111152 37.4050711955
3 1.4105145124 38.3820523301
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.209892178078178
@@ 5 2 -197.651842321680761
@@ 5 3 -197.615938924519213
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.2198 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3907 %
Double Excitation Contribution : 3.6093 %
||T1||/||T2|| : 5.1678
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 | | 0.950946 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.122842 |
| 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | 0.046502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.196358
Printed all double excitations greater than 0.037996
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.4051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5578 %
Double Excitation Contribution : 9.4422 %
||T1||/||T2|| : 3.0969
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 | | -0.667723 |
| 3 7 | 1 1 | 24 | | 0.667723 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | -0.178053 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.178053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.190324
Printed all double excitations greater than 0.061456
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.3821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 41.8413 %
Double Excitation Contribution : 58.1587 %
||T1||/||T2|| : 0.8482
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 | | 0.313372 |
| 3 7 | 1 1 | 24 | | 0.313372 |
| 5 1 | 1 1 | 1 | | -0.445628 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.505680 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.505680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.129370
Printed all double excitations greater than 0.152524
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2911
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5764111122 15.6849442373
2 1.0137808402 27.5863799466
3 1.0172430114 27.6805904188
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.450042324687644
@@ 5 2 -198.012672596728208
@@ 5 3 -198.009210425472446
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4659 %
Double Excitation Contribution (+/-): 0.1120 % / 0.4220 %
||T1||/||T2|| : 13.6472
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 | | 0.983647 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 1 2 1 | 7 1 | (-) 7 | 0.016660 |
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.015821 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.199465
Printed all double excitations greater than 0.014616
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.5864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2181 %
Double Excitation Contribution (+/-): 0.0949 % / 98.6870 %
||T1||/||T2|| : 0.1110
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 | | -0.071434 |
| 3 7 | 1 1 | 24 | | 0.071434 |
| 6 2 | 1 1 | 13 | | 0.025881 |
| 7 3 | 1 1 | 15 | | -0.025881 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.693476 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | 0.693476 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.022073
Printed all double excitations greater than 0.198778
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.6806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.1087 %
Double Excitation Contribution (+/-): 0.0921 % / 97.7992 %
||T1||/||T2|| : 0.1468
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | -0.085710 |
| 3 7 | 1 1 | 24 | | -0.085710 |
| 5 1 | 1 1 | 1 | | -0.060840 |
| 5 1 | 1 2 | 7 | | -0.034035 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.690152 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.690152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.029043
Printed all double excitations greater than 0.197880
*******************************************************************************
--------------------------
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 0.6241443078 16.9838305618
2 1.2668299350 34.4721960890
3 1.4851603063 40.4132677084
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.402309129106953
@@ 6 2 -197.759623501933760
@@ 6 3 -197.541293130589537
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.9838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8869 %
Double Excitation Contribution : 7.1131 %
||T1||/||T2|| : 3.6137
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 | | 0.955437 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.078052 |
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.201219 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.063382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.192756
Printed all double excitations greater than 0.053341
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.4722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.5519 %
Double Excitation Contribution : 94.4481 %
||T1||/||T2|| : 0.2425
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 | | -0.055380 |
| 1 6 | 2 1 | 15 | | 0.070200 |
| 5 2 | 1 1 | 5 | | 0.200129 |
| 5 2 | 2 1 | 6 | | 0.072204 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.930732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.047125
Printed all double excitations greater than 0.194369
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.4133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5470 %
Double Excitation Contribution : 5.4530 %
||T1||/||T2|| : 4.1640
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 | | 0.864741 |
| 1 6 | 2 1 | 15 | | -0.220591 |
| 5 2 | 2 1 | 6 | | -0.382964 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.072593 |
| 5 1 1 2 | 3 2 1 1 | 3 6 | 128 | 0.092069 |
| 1 1 5 2 | 5 2 1 1 | 21 6 | 146 | 0.049527 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.092128 |
| 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.053436 |
| 6 5 1 5 | 2 4 2 1 | 4 18 | 802 | -0.056297 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.194471
Printed all double excitations greater than 0.046703
*******************************************************************************
--------------------------
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 0.5804863846 15.7958380394
2 1.1993337464 32.6355313699
3 1.4341369492 39.0248515356
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.445967052322231
@@ 6 2 -197.827119690474774
@@ 6 3 -197.592316487652738
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6491 %
Double Excitation Contribution (+/-): 0.1526 % / 1.1983 %
||T1||/||T2|| : 8.5454
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 | | 0.982911 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.076040 |
| 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | 0.024375 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.030890 |
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.023505 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.198644
Printed all double excitations greater than 0.023246
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.6355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.8102 %
Double Excitation Contribution (+/-): 1.4917 % / 86.6980 %
||T1||/||T2|| : 0.3659
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 | | -0.088542 |
| 1 6 | 2 1 | 15 | | 0.158101 |
| 5 2 | 1 1 | 5 | | 0.261301 |
| 5 2 | 2 1 | 6 | | 0.091399 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | -0.895336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.068732
Printed all double excitations greater than 0.187819
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.0249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9339 %
Double Excitation Contribution (+/-): 0.1663 % / 0.8997 %
||T1||/||T2|| : 9.6334
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 | | 0.871136 |
| 5 2 | 2 1 | 6 | | -0.459666 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | -0.023460 |
| 5 1 1 2 | 3 2 1 1 | 3 6 | (-) 128 | 0.035402 |
| 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | 0.035034 |
| 5 1 2 1 | 3 1 1 2 | 7 6 | (-) 577 | 0.021417 |
| 6 5 1 5 | 2 4 2 1 | 4 18 | (-) 802 | 0.025977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.198931
Printed all double excitations greater than 0.020650
*******************************************************************************
--------------------------
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 0.6241443078 16.9838305618
2 1.2668299350 34.4721960890
3 1.4851603063 40.4132677084
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.402309129106953
@@ 7 2 -197.759623501933731
@@ 7 3 -197.541293130589537
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.9838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8869 %
Double Excitation Contribution : 7.1131 %
||T1||/||T2|| : 3.6137
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 | | 0.955437 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.078052 |
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.201219 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.063382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.192756
Printed all double excitations greater than 0.053341
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.4722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.5519 %
Double Excitation Contribution : 94.4481 %
||T1||/||T2|| : 0.2425
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 | | -0.055380 |
| 1 7 | 2 1 | 16 | | 0.070200 |
| 5 3 | 1 1 | 6 | | 0.200129 |
| 5 3 | 2 1 | 7 | | 0.072204 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.930732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.047125
Printed all double excitations greater than 0.194369
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.4133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5470 %
Double Excitation Contribution : 5.4530 %
||T1||/||T2|| : 4.1640
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 | | 0.864741 |
| 1 7 | 2 1 | 16 | | -0.220591 |
| 5 3 | 2 1 | 7 | | -0.382964 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.072593 |
| 5 1 1 3 | 4 1 1 1 | 4 6 | 129 | 0.092069 |
| 2 1 6 3 | 1 1 1 1 | 22 6 | 147 | 0.049527 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.092128 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.053436 |
| 5 5 3 5 | 4 5 1 1 | 9 19 | 1035 | -0.056297 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.194471
Printed all double excitations greater than 0.046703
*******************************************************************************
--------------------------
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 0.5804863846 15.7958380394
2 1.1993337464 32.6355313699
3 1.4341369492 39.0248515356
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.445967052322231
@@ 7 2 -197.827119690474774
@@ 7 3 -197.592316487652738
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6491 %
Double Excitation Contribution (+/-): 0.1526 % / 1.1983 %
||T1||/||T2|| : 8.5454
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 | | 0.982911 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.076040 |
| 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | 0.024375 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.030890 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.023505 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.198644
Printed all double excitations greater than 0.023246
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.6355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.8102 %
Double Excitation Contribution (+/-): 1.4917 % / 86.6980 %
||T1||/||T2|| : 0.3659
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 | | -0.088542 |
| 1 7 | 2 1 | 16 | | 0.158101 |
| 5 3 | 1 1 | 6 | | 0.261301 |
| 5 3 | 2 1 | 7 | | 0.091399 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | -0.895336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.068732
Printed all double excitations greater than 0.187819
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.0249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9339 %
Double Excitation Contribution (+/-): 0.1663 % / 0.8997 %
||T1||/||T2|| : 9.6334
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 | | 0.871136 |
| 5 3 | 2 1 | 7 | | -0.459666 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | -0.023460 |
| 5 1 1 3 | 4 1 1 1 | 4 6 | (-) 129 | 0.035402 |
| 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | 0.035034 |
| 3 1 5 1 | 1 2 1 2 | 12 7 | (-) 810 | 0.021417 |
| 5 5 3 5 | 4 5 1 1 | 9 19 | (-) 1035 | 0.025977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.198931
Printed all double excitations greater than 0.020650
*******************************************************************************
--------------------------
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 1.0089447411 27.4547829976
2 1.3738294140 37.3838000224
3 1.3746111150 37.4050711903
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.017508695765429
@@ 8 2 -197.652624022933963
@@ 8 3 -197.651842321871271
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.4548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2779 %
Double Excitation Contribution : 99.7221 %
||T1||/||T2|| : 0.0528
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 | | 0.033484 |
| 3 6 | 1 1 | 8 | | -0.033484 |
| 6 3 | 1 1 | 5 | | -0.013850 |
| 7 2 | 1 1 | 3 | | 0.013850 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.697095 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.697095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.010542
Printed all double excitations greater than 0.199722
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.3838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3771 %
Double Excitation Contribution : 2.6229 %
||T1||/||T2|| : 6.0931
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 | | -0.691591 |
| 3 6 | 1 1 | 8 | | 0.691591 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | 0.036665 |
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.051462 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.051462 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.036665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.197360
Printed all double excitations greater than 0.032391
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.4051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5578 %
Double Excitation Contribution : 9.4422 %
||T1||/||T2|| : 3.0969
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 | | 0.667723 |
| 3 6 | 1 1 | 8 | | 0.667723 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.178053 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.178053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.190324
Printed all double excitations greater than 0.061456
*******************************************************************************
--------------------------
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 1.0137810616 27.5863859725
2 1.3314243265 36.2298988941
3 1.3380267123 36.4095589508
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.012672375281596
@@ 8 2 -197.695029110429545
@@ 8 3 -197.688426724628073
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.5864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2181 %
Double Excitation Contribution (+/-): 0.0949 % / 98.6870 %
||T1||/||T2|| : 0.1110
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 | | -0.071432 |
| 3 6 | 1 1 | 8 | | -0.071432 |
| 6 3 | 1 1 | 5 | | 0.025883 |
| 7 2 | 1 1 | 3 | | 0.025883 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.693476 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.693476 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.022073
Printed all double excitations greater than 0.198778
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.2299 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1790 %
Double Excitation Contribution (+/-): 0.2226 % / 0.5983 %
||T1||/||T2|| : 10.9912
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 | | 0.691529 |
| 3 6 | 1 1 | 8 | | 0.691529 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.024612 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.024612 |
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.020916 |
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.020916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.199177
Printed all double excitations greater than 0.018122
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.4096 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 66.6139 %
Double Excitation Contribution (+/-): 0.2203 % / 33.1658 %
||T1||/||T2|| : 1.4125
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 | | 0.567453 |
| 3 6 | 1 1 | 8 | | -0.567453 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.391972 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.391972 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.163235
Printed all double excitations greater than 0.115561
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 : -199.0264534368991747
Iter. 1: Coupled cluster CC3 energy : -199.0318812141458125
Iter. 2: Coupled cluster CC3 energy : -199.0317106732756542
Iter. 3: Coupled cluster CC3 energy : -199.0319111376308285
Iter. 4: Coupled cluster CC3 energy : -199.0319161898155471
Iter. 5: Coupled cluster CC3 energy : -199.0319102837778473
Iter. 6: Coupled cluster CC3 energy : -199.0319102958070232
Iter. 7: Coupled cluster CC3 energy : -199.0319104181426439
Iter. 8: Coupled cluster CC3 energy : -199.0319104169593629
CC3 energy converged to within 0.10D-07 is -199.031910416959
Final 2-norm of the CC vector function: 1.74574415D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.6470960898
Total RSTAR energy: -199.0264534369
Total CC3 energy: -199.0319104170
+--------------------------------------------+
! 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= 1.158334
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7517302360 20.4556202733
2 0.7714699212 20.9927644334
3 1.1399410530 31.0193739703
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.280180180984871
@@ 1 2 -198.260440495715272
@@ 1 3 -197.891969363944099
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.4556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2191 %
Double Excitation Contribution : 99.7809 %
||T1||/||T2|| : 0.0469
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 | | -0.030680 |
| 6 6 | 2 1 | 22 | | -0.010739 |
| 7 7 | 1 1 | 23 | | 0.030680 |
| 7 7 | 2 1 | 24 | | 0.010739 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.662503 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.662503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9380
Printed all single excitations greater than 0.009363
Printed all double excitations greater than 0.199781
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.9928 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.3870 %
Double Excitation Contribution : 97.6130 %
||T1||/||T2|| : 0.1564
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 | | -0.145735 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.645976 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.645976 |
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.201983 |
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.201983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.030900
Printed all double excitations greater than 0.197599
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.0194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.4927 %
Double Excitation Contribution : 15.5073 %
||T1||/||T2|| : 2.3342
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 | | 0.909192 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.273173 |
| 5 5 1 1 | 2 1 2 2 | 8 7 | 781 | 0.081427 |
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.137074 |
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.137074 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.183840
Printed all double excitations greater than 0.078759
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.139941
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.752226 20.469100
2 0.771916 21.004902
3 1.140027 31.021709
Converged root to diff. -0.000086 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -197.891883557837190
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.4691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2197 %
Double Excitation Contribution : 99.7803 %
||T1||/||T2|| : 0.0469
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 | | -0.030732 |
| 6 6 | 2 1 | 22 | | -0.010736 |
| 7 7 | 1 1 | 23 | | 0.030732 |
| 7 7 | 2 1 | 24 | | 0.010736 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.662425 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.662425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9379
Printed all single excitations greater than 0.009375
Printed all double excitations greater than 0.199780
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.0049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.3905 %
Double Excitation Contribution : 97.6095 %
||T1||/||T2|| : 0.1565
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 | | -0.145839 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.645905 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.645905 |
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.202170 |
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.202170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.030922
Printed all double excitations greater than 0.197595
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.0217 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.5188 %
Double Excitation Contribution : 15.4812 %
||T1||/||T2|| : 2.3365
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 | | 0.909336 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.272954 |
| 5 5 1 1 | 2 1 2 2 | 8 7 | 781 | 0.081391 |
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.136840 |
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.136840 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.183868
Printed all double excitations greater than 0.078692
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= 0.771916
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.761285 20.715608
2 0.780146 21.228840
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= 0.780146
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.761095 20.710456
2 0.779973 21.224153
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= 0.779973
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.761099 20.710561
2 0.779977 21.224247
Converged root to diff. -0.000003 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -198.251933659147198
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.7106 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2258 %
Double Excitation Contribution : 99.7742 %
||T1||/||T2|| : 0.0476
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 | | -0.031188 |
| 6 6 | 2 1 | 22 | | -0.010737 |
| 7 7 | 1 1 | 23 | | 0.031188 |
| 7 7 | 2 1 | 24 | | 0.010737 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.661020 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.661020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9360
Printed all single excitations greater than 0.009503
Printed all double excitations greater than 0.199774
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.2242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.4582 %
Double Excitation Contribution : 97.5418 %
||T1||/||T2|| : 0.1587
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 | | -0.147916 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.644575 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.644575 |
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.205523 |
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.205523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.031357
Printed all double excitations greater than 0.197527
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.761099
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.761530 20.722281
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.761530
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.761520 20.722022
Converged root to diff. 0.000010 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -198.270390092173386
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.7220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2260 %
Double Excitation Contribution : 99.7740 %
||T1||/||T2|| : 0.0476
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 | | -0.031208 |
| 6 6 | 2 1 | 22 | | -0.010737 |
| 7 7 | 1 1 | 23 | | 0.031208 |
| 7 7 | 2 1 | 24 | | 0.010737 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.660968 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.660968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9359
Printed all single excitations greater than 0.009508
Printed all double excitations greater than 0.199774
--------------------------
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= 1.468452
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0770186605 29.3071685714
2 1.3896913839 37.8154261810
3 1.4661781597 39.8967372238
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.954891756486262
@@ 1 2 -197.642219033043148
@@ 1 3 -197.565732257260947
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.3072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7018 %
Double Excitation Contribution (+/-): 0.1945 % / 1.1036 %
||T1||/||T2|| : 8.7196
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 | | 0.975938 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.042510 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.198698
Printed all double excitations greater than 0.022788
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.8154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6232 %
Double Excitation Contribution (+/-): 0.1019 % / 0.2749 %
||T1||/||T2|| : 16.2602
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 | | 0.389982 |
| 3 3 | 1 1 | 13 | | 0.389982 |
| 6 6 | 1 1 | 21 | | 0.566289 |
| 7 7 | 1 1 | 23 | | 0.566289 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 831 | -0.013199 |
| 7 5 3 1 | 1 1 1 2 | 15 7 | (-) 858 | -0.013199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.199623
Printed all double excitations greater than 0.012277
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.8967 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5074 %
Double Excitation Contribution (+/-): 0.1029 % / 0.3897 %
||T1||/||T2|| : 14.2131
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 | | 0.351493 |
| 3 3 | 1 1 | 13 | | -0.351493 |
| 6 6 | 1 1 | 21 | | 0.611448 |
| 7 7 | 1 1 | 23 | | -0.611448 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | -0.015216 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 831 | -0.016220 |
| 7 5 3 1 | 1 1 1 2 | 15 7 | (-) 858 | 0.016220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9978
Printed all single excitations greater than 0.199507
Printed all double excitations greater than 0.014037
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= 1.466178
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.077018 29.307155
2 1.389692 37.815444
3 1.466179 39.896750
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -197.565731787656233
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.3072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7018 %
Double Excitation Contribution (+/-): 0.1945 % / 1.1036 %
||T1||/||T2|| : 8.7196
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 | | 0.975938 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.042510 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.198698
Printed all double excitations greater than 0.022788
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.8154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6232 %
Double Excitation Contribution (+/-): 0.1019 % / 0.2749 %
||T1||/||T2|| : 16.2602
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 | | 0.389982 |
| 3 3 | 1 1 | 13 | | 0.389982 |
| 6 6 | 1 1 | 21 | | 0.566289 |
| 7 7 | 1 1 | 23 | | 0.566289 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 831 | -0.013199 |
| 7 5 3 1 | 1 1 1 2 | 15 7 | (-) 858 | -0.013199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.199623
Printed all double excitations greater than 0.012277
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.8968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5074 %
Double Excitation Contribution (+/-): 0.1029 % / 0.3897 %
||T1||/||T2|| : 14.2131
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 | | 0.351493 |
| 3 3 | 1 1 | 13 | | -0.351493 |
| 6 6 | 1 1 | 21 | | 0.611448 |
| 7 7 | 1 1 | 23 | | -0.611448 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | -0.015216 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 831 | -0.016220 |
| 7 5 3 1 | 1 1 1 2 | 15 7 | (-) 858 | 0.016220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9978
Printed all single excitations greater than 0.199507
Printed all double excitations greater than 0.014037
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= 1.389692
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.077063 29.308386
2 1.389729 37.816438
Converged root to diff. -0.000037 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -197.642181836338295
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.3084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7035 %
Double Excitation Contribution (+/-): 0.1943 % / 1.1022 %
||T1||/||T2|| : 8.7254
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 | | 0.975946 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.042473 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.198699
Printed all double excitations greater than 0.022772
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.8164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6236 %
Double Excitation Contribution (+/-): 0.1017 % / 0.2746 %
||T1||/||T2|| : 16.2698
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 | | 0.389942 |
| 3 3 | 1 1 | 13 | | 0.389942 |
| 6 6 | 1 1 | 21 | | 0.566313 |
| 7 7 | 1 1 | 23 | | 0.566313 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 831 | -0.013183 |
| 7 5 3 1 | 1 1 1 2 | 15 7 | (-) 858 | -0.013183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.199623
Printed all double excitations greater than 0.012270
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.077063
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.077228 29.312861
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.077228
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.077228 29.312861
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -197.954682549054894
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.3129 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7112 %
Double Excitation Contribution (+/-): 0.1935 % / 1.0953 %
||T1||/||T2|| : 8.7517
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 | | 0.976004 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.042272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.198707
Printed all double excitations greater than 0.022705
*******************************************************************************
--------------------------
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= 1.473596
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3720468515 10.1239098212
2 1.3071159269 35.5684336942
3 1.3540452015 36.8454442159
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.659863565423677
@@ 2 2 -197.724794490045866
@@ 2 3 -197.677865215451618
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1693 %
Double Excitation Contribution : 3.8307 %
||T1||/||T2|| : 5.0105
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 | | 0.971687 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.053541 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.124032 |
| 2 5 5 1 | 2 6 1 1 | 13 6 | 773 | 0.040718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.196132
Printed all double excitations greater than 0.039145
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.5684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.1349 %
Double Excitation Contribution : 14.8651 %
||T1||/||T2|| : 2.3932
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 | | 0.909615 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.094991 |
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.174473 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | -0.246131 |
| 5 1 2 5 | 5 2 1 1 | 9 18 | 997 | 0.108661 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.184537
Printed all double excitations greater than 0.077111
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.8454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.8278 %
Double Excitation Contribution : 92.1722 %
||T1||/||T2|| : 0.2914
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 | | 0.130228 |
| 5 6 | 2 1 | 14 | | -0.238098 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.360336 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | -0.863715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.055956
Printed all double excitations greater than 0.192013
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.354045
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.372119 10.125886
2 1.307263 35.572449
3 1.356699 36.917646
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.356699
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.372118 10.125854
2 1.307262 35.572408
3 1.356641 36.916069
Converged root to diff. 0.000058 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -197.675269785627847
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1822 %
Double Excitation Contribution : 3.8178 %
||T1||/||T2|| : 5.0193
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 | | 0.971763 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.053512 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.123671 |
| 2 5 5 1 | 2 6 1 1 | 13 6 | 773 | 0.040634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.196145
Printed all double excitations greater than 0.039078
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.5724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.8900 %
Double Excitation Contribution : 14.1100 %
||T1||/||T2|| : 2.4672
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 | | 0.913600 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.095061 |
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.169006 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | -0.233875 |
| 5 1 2 5 | 5 2 1 1 | 9 18 | 997 | 0.108742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.185354
Printed all double excitations greater than 0.075126
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.9161 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.4284 %
Double Excitation Contribution : 92.5716 %
||T1||/||T2|| : 0.2833
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 | | 0.129378 |
| 5 6 | 2 1 | 14 | | -0.229927 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.363091 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | -0.865046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.054510
Printed all double excitations greater than 0.192428
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.307262
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.372147 10.126647
2 1.307314 35.573821
Converged root to diff. -0.000052 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -197.724596507717564
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1266 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1873 %
Double Excitation Contribution : 3.8127 %
||T1||/||T2|| : 5.0228
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 | | 0.971793 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.053501 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.123526 |
| 2 5 5 1 | 2 6 1 1 | 13 6 | 773 | 0.040603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.196150
Printed all double excitations greater than 0.039052
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.5738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.1715 %
Double Excitation Contribution : 13.8285 %
||T1||/||T2|| : 2.4963
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 | | 0.915079 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.095042 |
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.166907 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | -0.229168 |
| 5 1 2 5 | 5 2 1 1 | 9 18 | 997 | 0.108777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.185657
Printed all double excitations greater than 0.074373
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.372147
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.372661 10.140624
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.372661
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.372661 10.140619
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -198.659249516506719
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2680 %
Double Excitation Contribution : 3.7320 %
||T1||/||T2|| : 5.0789
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 | | 0.972269 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.053287 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.121267 |
| 2 5 5 1 | 2 6 1 1 | 13 6 | 773 | 0.040092 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.196233
Printed all double excitations greater than 0.038637
*******************************************************************************
--------------------------
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= 1.437132
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3083386407 8.3903212190
2 1.2798814255 34.8273452132
3 1.3196062184 35.9083118136
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.723571776253266
@@ 2 2 -197.752028991431303
@@ 2 3 -197.712304198601601
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9872 %
Double Excitation Contribution (+/-): 0.1703 % / 0.8425 %
||T1||/||T2|| : 9.8862
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 | | 0.984076 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.031206 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.050786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.198985
Printed all double excitations greater than 0.020128
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.8273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6905 %
Double Excitation Contribution (+/-): 0.3540 % / 2.9556 %
||T1||/||T2|| : 5.4051
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 | | 0.956006 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | -0.084116 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.091051 |
| 5 1 2 5 | 5 2 1 1 | 9 18 | (-) 997 | -0.054071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.196663
Printed all double excitations greater than 0.036384
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.9083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.2346 %
Double Excitation Contribution (+/-): 1.5622 % / 81.2033 %
||T1||/||T2|| : 0.4563
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | -0.114007 |
| 5 6 | 1 1 | 13 | | -0.164123 |
| 5 6 | 2 1 | 14 | | 0.345133 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | 0.315722 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.822072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.083029
Printed all double excitations greater than 0.181951
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.319606
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.308396 8.391884
2 1.279969 34.829715
3 1.322221 35.979461
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.322221
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.308396 8.391894
2 1.279971 34.829792
3 1.322166 35.977974
Converged root to diff. 0.000055 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -197.709744173289465
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9904 %
Double Excitation Contribution (+/-): 0.1700 % / 0.8396 %
||T1||/||T2|| : 9.9019
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 | | 0.984104 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.031161 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.050622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.198988
Printed all double excitations greater than 0.020096
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.8298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8334 %
Double Excitation Contribution (+/-): 0.3530 % / 2.8135 %
||T1||/||T2|| : 5.5299
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 | | 0.956711 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 2 1 1 | 9 16 | (-) 294 | -0.035806 |
| 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | -0.081435 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.085865 |
| 5 1 2 5 | 5 2 1 1 | 9 18 | (-) 997 | -0.053871 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.196808
Printed all double excitations greater than 0.035590
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.9780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.6648 %
Double Excitation Contribution (+/-): 1.5667 % / 81.7684 %
||T1||/||T2|| : 0.4472
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | -0.114854 |
| 5 6 | 1 1 | 13 | | -0.163209 |
| 5 6 | 2 1 | 14 | | 0.336899 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | 0.319530 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.823924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.081645
Printed all double excitations greater than 0.182576
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.279971
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.308416 8.392433
2 1.279991 34.830329
Converged root to diff. -0.000020 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -197.751919337307442
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9914 %
Double Excitation Contribution (+/-): 0.1700 % / 0.8387 %
||T1||/||T2|| : 9.9067
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 | | 0.984114 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.031148 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.050570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.198989
Printed all double excitations greater than 0.020086
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.8303 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8781 %
Double Excitation Contribution (+/-): 0.3530 % / 2.7690 %
||T1||/||T2|| : 5.5706
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 | | 0.956933 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 2 1 1 | 9 16 | (-) 294 | -0.035800 |
| 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | -0.080489 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.084239 |
| 5 1 2 5 | 5 2 1 1 | 9 18 | (-) 997 | -0.053821 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.196853
Printed all double excitations greater than 0.035338
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.308416
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.308856 8.404397
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.308856
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.308856 8.404398
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -198.723054476755266
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0118 %
Double Excitation Contribution (+/-): 0.1684 % / 0.8198 %
||T1||/||T2|| : 10.0096
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 | | 0.984295 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.030842 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.049520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.199009
Printed all double excitations greater than 0.019882
*******************************************************************************
--------------------------
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= 1.473596
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3720468515 10.1239098212
2 1.3071159269 35.5684336942
3 1.3540452015 36.8454442159
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.659863565423677
@@ 3 2 -197.724794490045895
@@ 3 3 -197.677865215451618
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1693 %
Double Excitation Contribution : 3.8307 %
||T1||/||T2|| : 5.0105
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 | | 0.971687 |
+-----------------------------------------------------------------------------+
| 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.053541 |
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.124032 |
| 1 5 7 1 | 5 1 1 2 | 19 7 | 798 | 0.040718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.196132
Printed all double excitations greater than 0.039145
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.5684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.1349 %
Double Excitation Contribution : 14.8651 %
||T1||/||T2|| : 2.3932
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 | | 0.909615 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.174473 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.094991 |
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | -0.246131 |
| 1 1 7 5 | 1 3 1 1 | 15 19 | 1022 | 0.108661 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.184537
Printed all double excitations greater than 0.077111
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.8454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.8278 %
Double Excitation Contribution : 92.1722 %
||T1||/||T2|| : 0.2914
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 | | 0.130228 |
| 5 7 | 2 1 | 15 | | -0.238098 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.360336 |
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | -0.863715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.055956
Printed all double excitations greater than 0.192013
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.354045
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.372119 10.125886
2 1.307263 35.572449
3 1.356699 36.917646
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.356699
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.372118 10.125854
2 1.307262 35.572408
3 1.356641 36.916069
Converged root to diff. 0.000058 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -197.675269785627847
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1822 %
Double Excitation Contribution : 3.8178 %
||T1||/||T2|| : 5.0193
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 | | 0.971763 |
+-----------------------------------------------------------------------------+
| 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.053512 |
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.123671 |
| 1 5 7 1 | 5 1 1 2 | 19 7 | 798 | 0.040634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.196145
Printed all double excitations greater than 0.039078
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.5724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.8900 %
Double Excitation Contribution : 14.1100 %
||T1||/||T2|| : 2.4672
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 | | 0.913600 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.169006 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.095061 |
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | -0.233875 |
| 1 1 7 5 | 1 3 1 1 | 15 19 | 1022 | 0.108742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.185354
Printed all double excitations greater than 0.075126
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.9161 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.4284 %
Double Excitation Contribution : 92.5716 %
||T1||/||T2|| : 0.2833
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 | | 0.129378 |
| 5 7 | 2 1 | 15 | | -0.229927 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.363091 |
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | -0.865046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.054510
Printed all double excitations greater than 0.192428
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.307262
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.372147 10.126647
2 1.307314 35.573821
Converged root to diff. -0.000052 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -197.724596507717564
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1266 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1873 %
Double Excitation Contribution : 3.8127 %
||T1||/||T2|| : 5.0228
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 | | 0.971793 |
+-----------------------------------------------------------------------------+
| 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.053501 |
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.123526 |
| 1 5 7 1 | 5 1 1 2 | 19 7 | 798 | 0.040603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.196150
Printed all double excitations greater than 0.039052
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.5738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.1715 %
Double Excitation Contribution : 13.8285 %
||T1||/||T2|| : 2.4963
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 | | 0.915079 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.166907 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.095042 |
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | -0.229168 |
| 1 1 7 5 | 1 3 1 1 | 15 19 | 1022 | 0.108777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.185657
Printed all double excitations greater than 0.074373
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.372147
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.372661 10.140624
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.372661
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.372661 10.140619
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -198.659249516506719
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2680 %
Double Excitation Contribution : 3.7320 %
||T1||/||T2|| : 5.0789
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 | | 0.972269 |
+-----------------------------------------------------------------------------+
| 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.053287 |
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.121267 |
| 1 5 7 1 | 5 1 1 2 | 19 7 | 798 | 0.040092 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.196233
Printed all double excitations greater than 0.038637
*******************************************************************************
--------------------------
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= 1.437132
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3083386407 8.3903212190
2 1.2798814255 34.8273452132
3 1.3196062184 35.9083118136
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.723571776253266
@@ 3 2 -197.752028991431331
@@ 3 3 -197.712304198601601
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9872 %
Double Excitation Contribution (+/-): 0.1703 % / 0.8425 %
||T1||/||T2|| : 9.8862
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 | | 0.984076 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.050786 |
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.031206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.198985
Printed all double excitations greater than 0.020128
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.8273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6905 %
Double Excitation Contribution (+/-): 0.3540 % / 2.9556 %
||T1||/||T2|| : 5.4051
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 | | 0.956006 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | -0.084116 |
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.091051 |
| 1 1 7 5 | 1 3 1 1 | 15 19 | (-) 1022 | -0.054071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.196663
Printed all double excitations greater than 0.036384
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.9083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.2346 %
Double Excitation Contribution (+/-): 1.5622 % / 81.2033 %
||T1||/||T2|| : 0.4563
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | -0.114007 |
| 5 7 | 1 1 | 14 | | -0.164123 |
| 5 7 | 2 1 | 15 | | 0.345133 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | 0.315722 |
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.822072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.083029
Printed all double excitations greater than 0.181951
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.319606
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.308396 8.391884
2 1.279969 34.829715
3 1.322221 35.979461
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.322221
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.308396 8.391894
2 1.279971 34.829792
3 1.322166 35.977974
Converged root to diff. 0.000055 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -197.709744173289465
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9904 %
Double Excitation Contribution (+/-): 0.1700 % / 0.8396 %
||T1||/||T2|| : 9.9019
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 | | 0.984104 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.050622 |
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.031161 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.198988
Printed all double excitations greater than 0.020096
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.8298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8334 %
Double Excitation Contribution (+/-): 0.3530 % / 2.8135 %
||T1||/||T2|| : 5.5299
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 | | 0.956711 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | -0.081435 |
| 5 5 7 5 | 1 3 1 1 | 14 17 | (-) 318 | -0.035806 |
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.085865 |
| 1 1 7 5 | 1 3 1 1 | 15 19 | (-) 1022 | -0.053871 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.196808
Printed all double excitations greater than 0.035590
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.9780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.6648 %
Double Excitation Contribution (+/-): 1.5667 % / 81.7684 %
||T1||/||T2|| : 0.4472
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | -0.114854 |
| 5 7 | 1 1 | 14 | | -0.163209 |
| 5 7 | 2 1 | 15 | | 0.336899 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | 0.319530 |
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.823924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.081645
Printed all double excitations greater than 0.182576
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.279971
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.308416 8.392433
2 1.279991 34.830329
Converged root to diff. -0.000020 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -197.751919337307442
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9914 %
Double Excitation Contribution (+/-): 0.1700 % / 0.8387 %
||T1||/||T2|| : 9.9067
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 | | 0.984114 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.050570 |
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.031148 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.198989
Printed all double excitations greater than 0.020086
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.8303 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8781 %
Double Excitation Contribution (+/-): 0.3530 % / 2.7690 %
||T1||/||T2|| : 5.5706
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 | | 0.956933 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | -0.080489 |
| 5 5 7 5 | 1 3 1 1 | 14 17 | (-) 318 | -0.035800 |
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.084239 |
| 1 1 7 5 | 1 3 1 1 | 15 19 | (-) 1022 | -0.053821 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.196853
Printed all double excitations greater than 0.035338
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.308416
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.308856 8.404397
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.308856
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.308856 8.404398
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -198.723054476755266
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0118 %
Double Excitation Contribution (+/-): 0.1684 % / 0.8198 %
||T1||/||T2|| : 10.0096
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 | | 0.984295 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.049520 |
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.030842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.199009
Printed all double excitations greater than 0.019882
*******************************************************************************
--------------------------
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= 1.530655
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7407363309 20.1564608997
2 1.3846442619 37.6780870043
3 1.5205738730 41.3769198785
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.291174086010386
@@ 4 2 -197.647266155072685
@@ 4 3 -197.511336543933936
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.1565 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1090 %
Double Excitation Contribution : 99.8910 %
||T1||/||T2|| : 0.0330
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 | | -0.021600 |
| 6 7 | 2 1 | 11 | | -0.007697 |
| 7 6 | 1 1 | 8 | | -0.021600 |
| 7 6 | 2 1 | 9 | | -0.007697 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.952341 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.252192 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.006602
Printed all double excitations greater than 0.199891
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.6781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3361 %
Double Excitation Contribution : 98.6639 %
||T1||/||T2|| : 0.1164
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 | | 0.068454 |
| 3 2 | 1 1 | 3 | | 0.068454 |
| 6 7 | 1 1 | 10 | | 0.043419 |
| 7 6 | 1 1 | 8 | | 0.043419 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.245246 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.944638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.023118
Printed all double excitations greater than 0.198659
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.3769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0562 %
Double Excitation Contribution : 1.9438 %
||T1||/||T2|| : 7.1024
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 | | 0.277140 |
| 3 2 | 1 1 | 3 | | -0.277140 |
| 6 7 | 1 1 | 10 | | 0.643002 |
| 7 6 | 1 1 | 8 | | -0.643002 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | -0.040421 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | 0.040421 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | 0.028568 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.028568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.198047
Printed all double excitations greater than 0.027884
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= 1.520574
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.741062 20.165334
2 1.385127 37.691233
3 1.520575 41.376942
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -197.511335725569694
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.1653 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1091 %
Double Excitation Contribution : 99.8909 %
||T1||/||T2|| : 0.0330
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 | | -0.021612 |
| 6 7 | 2 1 | 11 | | -0.007697 |
| 7 6 | 1 1 | 8 | | -0.021612 |
| 7 6 | 2 1 | 9 | | -0.007697 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.952266 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.252460 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.006605
Printed all double excitations greater than 0.199891
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.6912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3430 %
Double Excitation Contribution : 98.6570 %
||T1||/||T2|| : 0.1167
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 | | 0.068610 |
| 3 2 | 1 1 | 3 | | 0.068610 |
| 6 7 | 1 1 | 10 | | 0.043570 |
| 7 6 | 1 1 | 8 | | 0.043570 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.245470 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.944517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.023178
Printed all double excitations greater than 0.198652
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.3769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0562 %
Double Excitation Contribution : 1.9438 %
||T1||/||T2|| : 7.1024
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 | | 0.277140 |
| 3 2 | 1 1 | 3 | | -0.277140 |
| 6 7 | 1 1 | 10 | | 0.643002 |
| 7 6 | 1 1 | 8 | | -0.643002 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | -0.040421 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | 0.040421 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | 0.028568 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.028568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.198047
Printed all double excitations greater than 0.027884
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.385127
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.745280 20.280095
2 1.391360 37.860825
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.391360
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.745092 20.274988
2 1.391084 37.853309
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.391084
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.745100 20.275215
2 1.391096 37.853643
Converged root to diff. -0.000012 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -197.640814596967687
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.2752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1105 %
Double Excitation Contribution : 99.8895 %
||T1||/||T2|| : 0.0333
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 | | -0.021767 |
| 6 7 | 2 1 | 11 | | -0.007696 |
| 7 6 | 1 1 | 8 | | -0.021767 |
| 7 6 | 2 1 | 9 | | -0.007696 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.951340 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.255732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.006648
Printed all double excitations greater than 0.199889
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.8536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4724 %
Double Excitation Contribution : 98.5276 %
||T1||/||T2|| : 0.1222
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 | | 0.071119 |
| 3 2 | 1 1 | 3 | | 0.071119 |
| 6 7 | 1 1 | 10 | | 0.046836 |
| 7 6 | 1 1 | 8 | | 0.046836 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.248072 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.942868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.024268
Printed all double excitations greater than 0.198522
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.745100
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.761890 20.732075
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.761890
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.761511 20.721777
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.761511
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.761520 20.722010
Converged root to diff. -0.000009 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -198.270390539274359
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.7220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1161 %
Double Excitation Contribution : 99.8839 %
||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 | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | -0.022369 |
| 6 7 | 2 1 | 11 | | -0.007700 |
| 7 6 | 1 1 | 8 | | -0.022369 |
| 7 6 | 2 1 | 9 | | -0.007700 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.947751 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.268047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.006816
Printed all double excitations greater than 0.199884
*******************************************************************************
--------------------------
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= 1.495809
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7068120634 19.2333346224
2 1.3187827705 35.8859046569
3 1.4661638915 39.8963489669
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.325098353523259
@@ 4 2 -197.713127646484310
@@ 4 3 -197.565746525441511
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.2333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4098 %
Double Excitation Contribution (+/-): 0.0903 % / 99.4999 %
||T1||/||T2|| : 0.0641
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 | | 0.042126 |
| 6 7 | 2 1 | 11 | | 0.015542 |
| 7 6 | 1 1 | 8 | | -0.042126 |
| 7 6 | 2 1 | 9 | | -0.015542 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.965135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.012803
Printed all double excitations greater than 0.199590
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.8859 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.1410 %
Double Excitation Contribution (+/-): 0.1077 % / 96.7513 %
||T1||/||T2|| : 0.1801
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 | | -0.110660 |
| 3 2 | 1 1 | 3 | | 0.110660 |
| 6 7 | 1 1 | 10 | | -0.055301 |
| 7 6 | 1 1 | 8 | | 0.055301 |
+-----------------------------------------------------------------------------+
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.949941 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.035446
Printed all double excitations greater than 0.196834
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.8963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5071 %
Double Excitation Contribution (+/-): 0.1030 % / 0.3899 %
||T1||/||T2|| : 14.2091
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 | | 0.351543 |
| 3 2 | 1 1 | 3 | | 0.351543 |
| 6 7 | 1 1 | 10 | | 0.611418 |
| 7 6 | 1 1 | 8 | | 0.611418 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.016228 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.016228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9977
Printed all single excitations greater than 0.199507
Printed all double excitations greater than 0.014041
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= 1.466164
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.707867 19.262049
2 1.320141 35.922870
3 1.466180 39.896800
Converged root to diff. -0.000017 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -197.565729940927667
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.2620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4112 %
Double Excitation Contribution (+/-): 0.0903 % / 99.4985 %
||T1||/||T2|| : 0.0643
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | 0.042207 |
| 6 7 | 2 1 | 11 | | 0.015542 |
| 7 6 | 1 1 | 8 | | -0.042207 |
| 7 6 | 2 1 | 9 | | -0.015542 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.964930 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.012825
Printed all double excitations greater than 0.199588
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.9229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.1915 %
Double Excitation Contribution (+/-): 0.1077 % / 96.7009 %
||T1||/||T2|| : 0.1816
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 | | -0.111404 |
| 3 2 | 1 1 | 3 | | 0.111404 |
| 6 7 | 1 1 | 10 | | -0.056079 |
| 7 6 | 1 1 | 8 | | 0.056079 |
+-----------------------------------------------------------------------------+
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.949474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.035729
Printed all double excitations greater than 0.196783
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.8968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5075 %
Double Excitation Contribution (+/-): 0.1029 % / 0.3897 %
||T1||/||T2|| : 14.2136
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 | | 0.351518 |
| 3 2 | 1 1 | 3 | | 0.351518 |
| 6 7 | 1 1 | 10 | | 0.611434 |
| 7 6 | 1 1 | 8 | | 0.611434 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.016218 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.016218 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9977
Printed all single excitations greater than 0.199507
Printed all double excitations greater than 0.014036
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.320141
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.712824 19.396929
2 1.326519 36.096429
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.326519
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.712615 19.391249
2 1.326252 36.089159
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.326252
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.712624 19.391486
2 1.326263 36.089455
Converged root to diff. -0.000011 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -197.705647310580417
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.3915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4178 %
Double Excitation Contribution (+/-): 0.0903 % / 99.4919 %
||T1||/||T2|| : 0.0648
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | 0.042583 |
| 6 7 | 2 1 | 11 | | 0.015548 |
| 7 6 | 1 1 | 8 | | -0.042583 |
| 7 6 | 2 1 | 9 | | -0.015548 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.964008 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.012927
Printed all double excitations greater than 0.199582
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.0895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.4323 %
Double Excitation Contribution (+/-): 0.1076 % / 96.4601 %
||T1||/||T2|| : 0.1885
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 | | -0.114736 |
| 3 2 | 1 1 | 3 | | 0.114736 |
| 6 7 | 1 1 | 10 | | -0.059948 |
| 7 6 | 1 1 | 8 | | 0.059948 |
+-----------------------------------------------------------------------------+
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.947303 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.037053
Printed all double excitations greater than 0.196538
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.712624
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.729973 19.863570
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.729973
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.729546 19.851950
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.729546
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.729556 19.852236
Converged root to diff. -0.000010 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -198.302354161776691
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.8522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4414 %
Double Excitation Contribution (+/-): 0.0904 % / 99.4682 %
||T1||/||T2|| : 0.0666
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | 0.043903 |
| 6 7 | 2 1 | 11 | | 0.015574 |
| 7 6 | 1 1 | 8 | | -0.043903 |
| 7 6 | 2 1 | 9 | | -0.015574 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.960785 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.206676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.013288
Printed all double excitations greater than 0.199558
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1468
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.410515
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8088441057 22.0097677260
2 1.2228290892 33.2748721685
3 1.2570321044 34.2055835572
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.223066311266422
@@ 5 2 -197.809081327789841
@@ 5 3 -197.774878312556069
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.0098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9637 %
Double Excitation Contribution : 4.0363 %
||T1||/||T2|| : 4.8760
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 | | 0.951266 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.134822 |
| 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | 0.050162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.195922
Printed all double excitations greater than 0.040181
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.2749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5549 %
Double Excitation Contribution : 98.4451 %
||T1||/||T2|| : 0.1257
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 | | 0.082961 |
| 3 7 | 1 1 | 24 | | -0.082961 |
| 6 2 | 1 1 | 13 | | 0.028197 |
| 7 3 | 1 1 | 15 | | -0.028197 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.688351 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | -0.688351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.024939
Printed all double excitations greater than 0.198439
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.2056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.0378 %
Double Excitation Contribution : 89.9622 %
||T1||/||T2|| : 0.3340
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 | | 0.105564 |
| 3 7 | 1 1 | 24 | | 0.105564 |
| 5 1 | 1 1 | 1 | | -0.273516 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.646457 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.646457 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.063365
Printed all double excitations greater than 0.189697
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.257032
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.809253 22.020894
2 1.230967 33.496328
3 1.263902 34.392522
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.263902
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.809236 22.020429
2 1.230618 33.486831
3 1.263608 34.384518
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.263608
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.809237 22.020449
2 1.230633 33.487239
3 1.263620 34.384862
Converged root to diff. -0.000013 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -197.768289955337281
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.0204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9757 %
Double Excitation Contribution : 4.0243 %
||T1||/||T2|| : 4.8835
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 | | 0.951237 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.134507 |
| 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | 0.050062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.195934
Printed all double excitations greater than 0.040121
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.4872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7528 %
Double Excitation Contribution : 98.2472 %
||T1||/||T2|| : 0.1336
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 | | 0.088422 |
| 3 7 | 1 1 | 24 | | -0.088422 |
| 6 2 | 1 1 | 13 | | 0.029127 |
| 7 3 | 1 1 | 15 | | -0.029127 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.687371 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | -0.687371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.026478
Printed all double excitations greater than 0.198239
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.3849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.4471 %
Double Excitation Contribution : 89.5529 %
||T1||/||T2|| : 0.3416
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 | | 0.109050 |
| 3 7 | 1 1 | 24 | | 0.109050 |
| 5 1 | 1 1 | 1 | | -0.278078 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.644648 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.644648 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.064644
Printed all double excitations greater than 0.189265
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.230633
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.809321 22.022736
2 1.232296 33.532484
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.232296
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.809317 22.022626
2 1.232213 33.530225
Converged root to diff. 0.000083 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -197.799697267184598
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.0226 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9776 %
Double Excitation Contribution : 4.0224 %
||T1||/||T2|| : 4.8848
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 | | 0.951235 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.134458 |
| 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | 0.050044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.195936
Printed all double excitations greater than 0.040112
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.5302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7962 %
Double Excitation Contribution : 98.2038 %
||T1||/||T2|| : 0.1352
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 | | 0.089570 |
| 3 7 | 1 1 | 24 | | -0.089570 |
| 6 2 | 1 1 | 13 | | 0.029344 |
| 7 3 | 1 1 | 15 | | -0.029344 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.687156 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | -0.687156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.026804
Printed all double excitations greater than 0.198196
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.809317
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.810289 22.049094
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.810289
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.810287 22.049041
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -198.221623041549066
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.0490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0087 %
Double Excitation Contribution : 3.9913 %
||T1||/||T2|| : 4.9046
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 | | 0.951180 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.133631 |
| 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | 0.049791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.195968
Printed all double excitations greater than 0.039956
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2911
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.017243
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5751066627 15.6494483598
2 0.9106980797 24.7813553455
3 0.9149295114 24.8964984584
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.456803754282220
@@ 5 2 -198.121212337275978
@@ 5 3 -198.116980905606795
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4324 %
Double Excitation Contribution (+/-): 0.1155 % / 0.4521 %
||T1||/||T2|| : 13.2351
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 | | 0.983335 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 1 2 1 | 7 1 | (-) 7 | 0.017379 |
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.017494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.199432
Printed all double excitations greater than 0.015068
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.7814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7439 %
Double Excitation Contribution (+/-): 0.0957 % / 99.1604 %
||T1||/||T2|| : 0.0866
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 | | -0.053465 |
| 3 7 | 1 1 | 24 | | 0.053465 |
| 6 2 | 1 1 | 13 | | 0.023989 |
| 7 3 | 1 1 | 15 | | -0.023989 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.694671 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | 0.694671 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.017250
Printed all double excitations greater than 0.199255
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.8965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2544 %
Double Excitation Contribution (+/-): 0.0932 % / 98.6524 %
||T1||/||T2|| : 0.1127
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 | | -0.060673 |
| 3 7 | 1 1 | 24 | | -0.060673 |
| 5 1 | 1 1 | 1 | | -0.043662 |
| 5 1 | 1 2 | 7 | | -0.042141 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.692751 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.692751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.022400
Printed all double excitations greater than 0.198742
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= 0.914930
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.575202 15.652056
2 0.912414 24.828050
3 0.916632 24.942814
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= 0.916632
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.575201 15.652023
2 0.912386 24.827294
3 0.916604 24.942067
Converged root to diff. 0.000027 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -198.115306296905288
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4329 %
Double Excitation Contribution (+/-): 0.1154 % / 0.4516 %
||T1||/||T2|| : 13.2418
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 | | 0.983342 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 1 2 1 | 7 1 | (-) 7 | 0.017368 |
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.017476 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.199432
Printed all double excitations greater than 0.015061
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.8273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7500 %
Double Excitation Contribution (+/-): 0.0957 % / 99.1544 %
||T1||/||T2|| : 0.0869
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 | | -0.053726 |
| 3 7 | 1 1 | 24 | | 0.053726 |
| 6 2 | 1 1 | 13 | | 0.024030 |
| 7 3 | 1 1 | 15 | | -0.024030 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.694656 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | 0.694656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.017320
Printed all double excitations greater than 0.199249
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.9421 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2632 %
Double Excitation Contribution (+/-): 0.0931 % / 98.6437 %
||T1||/||T2|| : 0.1131
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 | | -0.060993 |
| 3 7 | 1 1 | 24 | | -0.060993 |
| 5 1 | 1 1 | 1 | | -0.043922 |
| 5 1 | 1 2 | 7 | | -0.041953 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.692725 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.692725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.022478
Printed all double excitations greater than 0.198733
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= 0.912386
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.575204 15.652105
2 0.912456 24.829180
Converged root to diff. -0.000069 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.119454817622000
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4329 %
Double Excitation Contribution (+/-): 0.1154 % / 0.4516 %
||T1||/||T2|| : 13.2418
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 | | 0.983342 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 1 2 1 | 7 1 | (-) 7 | 0.017368 |
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.017476 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.199432
Printed all double excitations greater than 0.015061
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.8292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7500 %
Double Excitation Contribution (+/-): 0.0957 % / 99.1544 %
||T1||/||T2|| : 0.0869
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 | | -0.053726 |
| 3 7 | 1 1 | 24 | | 0.053726 |
| 6 2 | 1 1 | 13 | | 0.024030 |
| 7 3 | 1 1 | 15 | | -0.024030 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.694656 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | 0.694656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.017320
Printed all double excitations greater than 0.199249
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.575204
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.575495 15.660012
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.575495
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.575495 15.660007
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -198.456415735120288
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4347 %
Double Excitation Contribution (+/-): 0.1152 % / 0.4501 %
||T1||/||T2|| : 13.2628
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 | | 0.983364 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 1 2 1 | 7 1 | (-) 7 | 0.017328 |
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.017383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.199434
Printed all double excitations greater than 0.015037
*******************************************************************************
--------------------------
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= 1.485160
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6192708719 16.8512176259
2 1.1425024613 31.0890734360
3 1.4787570029 40.2390249593
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.412639545038246
@@ 6 2 -197.889407955633885
@@ 6 3 -197.553153414051934
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8512 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1669 %
Double Excitation Contribution : 9.8331 %
||T1||/||T2|| : 3.0282
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 | | 0.940986 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.082811 |
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.253209 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.067107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.189912
Printed all double excitations greater than 0.062716
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.0891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.1386 %
Double Excitation Contribution : 93.8614 %
||T1||/||T2|| : 0.2557
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 | | 0.054635 |
| 5 2 | 1 1 | 5 | | 0.231546 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.933832 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.049552
Printed all double excitations greater than 0.193764
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.2390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1554 %
Double Excitation Contribution : 7.8446 %
||T1||/||T2|| : 3.4275
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 | | 0.847642 |
| 1 6 | 2 1 | 15 | | -0.253748 |
| 5 2 | 2 1 | 6 | | -0.370246 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 3 2 1 1 | 3 6 | 128 | 0.119341 |
| 1 1 5 2 | 5 2 1 1 | 21 6 | 146 | 0.057647 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.133642 |
| 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.070289 |
| 6 5 1 5 | 2 4 2 1 | 4 18 | 802 | -0.063535 |
| 7 5 2 7 | 2 1 1 1 | 4 14 | 1287 | -0.065891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.191995
Printed all double excitations greater than 0.056016
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.478757
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.619278 16.851409
2 1.142668 31.093585
3 1.478766 40.239271
Converged root to diff. -0.000009 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -197.553144382222769
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1712 %
Double Excitation Contribution : 9.8288 %
||T1||/||T2|| : 3.0289
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 | | 0.941009 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.082815 |
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.253124 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.067112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.189917
Printed all double excitations greater than 0.062702
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.0936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.1378 %
Double Excitation Contribution : 93.8622 %
||T1||/||T2|| : 0.2557
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 | | 0.054649 |
| 5 2 | 1 1 | 5 | | 0.231516 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.933828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.049549
Printed all double excitations greater than 0.193765
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.2393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1552 %
Double Excitation Contribution : 7.8448 %
||T1||/||T2|| : 3.4274
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 | | 0.847642 |
| 1 6 | 2 1 | 15 | | -0.253747 |
| 5 2 | 2 1 | 6 | | -0.370246 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 3 2 1 1 | 3 6 | 128 | 0.119339 |
| 1 1 5 2 | 5 2 1 1 | 21 6 | 146 | 0.057646 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.133643 |
| 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.070290 |
| 6 5 1 5 | 2 4 2 1 | 4 18 | 802 | -0.063535 |
| 7 5 2 7 | 2 1 1 1 | 4 14 | 1287 | -0.065891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.191995
Printed all double excitations greater than 0.056017
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.142668
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.619665 16.861951
2 1.150744 31.313343
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.150744
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.619657 16.861737
2 1.150564 31.308429
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.150564
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.619658 16.861742
2 1.150568 31.308540
Converged root to diff. -0.000004 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -197.881342693689419
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8617 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3919 %
Double Excitation Contribution : 9.6081 %
||T1||/||T2|| : 3.0672
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 | | 0.942198 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.082580 |
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.249218 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.066825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.190149
Printed all double excitations greater than 0.061994
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.3085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.0982 %
Double Excitation Contribution : 93.9018 %
||T1||/||T2|| : 0.2548
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 | | 0.055334 |
| 5 2 | 1 1 | 5 | | 0.229945 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.933394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.049389
Printed all double excitations greater than 0.193806
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.619658
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.620207 16.876690
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.620207
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.620206 16.876677
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -198.411703925902202
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6768 %
Double Excitation Contribution : 9.3232 %
||T1||/||T2|| : 3.1186
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 | | 0.943730 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.082252 |
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.244090 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.066470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.190449
Printed all double excitations greater than 0.061068
*******************************************************************************
--------------------------
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= 1.434137
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5783365377 15.7373377294
2 1.0689978834 29.0889121261
3 1.4300892002 38.9147066821
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.453573879281947
@@ 6 2 -197.962912533513560
@@ 6 3 -197.601821216724858
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7373 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1889 %
Double Excitation Contribution (+/-): 0.1563 % / 1.6548 %
||T1||/||T2|| : 7.3630
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 | | 0.980181 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.098624 |
| 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | 0.027667 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.032924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.198181
Printed all double excitations greater than 0.026916
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.0889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.9397 %
Double Excitation Contribution (+/-): 1.3958 % / 86.6645 %
||T1||/||T2|| : 0.3682
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 | | 0.119463 |
| 5 2 | 1 1 | 5 | | 0.306518 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | -0.902611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.069108
Printed all double excitations greater than 0.187681
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.9147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6400 %
Double Excitation Contribution (+/-): 0.2072 % / 1.1527 %
||T1||/||T2|| : 8.5165
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 | | 0.869126 |
| 5 2 | 2 1 | 6 | | -0.459395 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 3 2 1 1 | 3 6 | (-) 128 | 0.045494 |
| 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | 0.042726 |
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.027074 |
| 5 1 2 1 | 3 1 1 2 | 7 6 | (-) 577 | 0.023912 |
| 6 5 1 5 | 2 4 2 1 | 4 18 | (-) 802 | 0.029318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.198635
Printed all double excitations greater than 0.023324
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= 1.430089
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.578336 15.737312
2 1.069109 29.091924
3 1.430089 38.914712
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -197.601821009854916
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7373 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1893 %
Double Excitation Contribution (+/-): 0.1563 % / 1.6544 %
||T1||/||T2|| : 7.3639
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 | | 0.980184 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.098601 |
| 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | 0.027665 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.032926 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.198181
Printed all double excitations greater than 0.026913
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.0919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.9404 %
Double Excitation Contribution (+/-): 1.3958 % / 86.6638 %
||T1||/||T2|| : 0.3682
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 | | 0.119465 |
| 5 2 | 1 1 | 5 | | 0.306519 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | -0.902607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.069110
Printed all double excitations greater than 0.187680
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.9147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6400 %
Double Excitation Contribution (+/-): 0.2072 % / 1.1528 %
||T1||/||T2|| : 8.5165
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 | | 0.869126 |
| 5 2 | 2 1 | 6 | | -0.459395 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 3 2 1 1 | 3 6 | (-) 128 | 0.045494 |
| 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | 0.042726 |
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.027074 |
| 5 1 2 1 | 3 1 1 2 | 7 6 | (-) 577 | 0.023912 |
| 6 5 1 5 | 2 4 2 1 | 4 18 | (-) 802 | 0.029318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.198635
Printed all double excitations greater than 0.023324
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.069109
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.578573 15.743774
2 1.078324 29.342691
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.078324
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.578571 15.743713
2 1.078106 29.336764
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.078106
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.578571 15.743712
2 1.078111 29.336901
Converged root to diff. -0.000005 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -197.953799105479760
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2327 %
Double Excitation Contribution (+/-): 0.1560 % / 1.6113 %
||T1||/||T2|| : 7.4554
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 | | 0.980446 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.096649 |
| 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | 0.027419 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.032761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.198225
Printed all double excitations greater than 0.026588
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.3369 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.9242 %
Double Excitation Contribution (+/-): 1.4070 % / 86.6688 %
||T1||/||T2|| : 0.3679
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 | | 0.121614 |
| 5 2 | 1 1 | 5 | | 0.304306 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | -0.901891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.069063
Printed all double excitations greater than 0.187697
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.578571
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.578872 15.751915
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.578872
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.578872 15.751919
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 -198.453038011338407
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2807 %
Double Excitation Contribution (+/-): 0.1557 % / 1.5636 %
||T1||/||T2|| : 7.5606
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 | | 0.980739 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.094443 |
| 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | 0.027147 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.032573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.198273
Printed all double excitations greater than 0.026225
*******************************************************************************
--------------------------
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= 1.485160
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6192708719 16.8512176259
2 1.1425024613 31.0890734360
3 1.4787570029 40.2390249593
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.412639545038246
@@ 7 2 -197.889407955633885
@@ 7 3 -197.553153414051934
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8512 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1669 %
Double Excitation Contribution : 9.8331 %
||T1||/||T2|| : 3.0282
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 | | 0.940986 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.082811 |
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.253209 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.067107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.189912
Printed all double excitations greater than 0.062716
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.0891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.1386 %
Double Excitation Contribution : 93.8614 %
||T1||/||T2|| : 0.2557
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 | | 0.054635 |
| 5 3 | 1 1 | 6 | | 0.231546 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.933832 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.049552
Printed all double excitations greater than 0.193764
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.2390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1554 %
Double Excitation Contribution : 7.8446 %
||T1||/||T2|| : 3.4275
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 | | 0.847642 |
| 1 7 | 2 1 | 16 | | -0.253748 |
| 5 3 | 2 1 | 7 | | -0.370246 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 1 1 1 | 4 6 | 129 | 0.119341 |
| 2 1 6 3 | 1 1 1 1 | 22 6 | 147 | 0.057647 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.133642 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.070289 |
| 5 5 3 5 | 4 5 1 1 | 9 19 | 1035 | -0.063535 |
| 3 5 6 6 | 1 5 1 1 | 8 17 | 1324 | -0.065891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.191995
Printed all double excitations greater than 0.056016
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.478757
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.619278 16.851409
2 1.142668 31.093585
3 1.478766 40.239271
Converged root to diff. -0.000009 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -197.553144382222769
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1712 %
Double Excitation Contribution : 9.8288 %
||T1||/||T2|| : 3.0289
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 | | 0.941009 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.082815 |
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.253124 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.067112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.189917
Printed all double excitations greater than 0.062702
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.0936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.1378 %
Double Excitation Contribution : 93.8622 %
||T1||/||T2|| : 0.2557
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 | | 0.054649 |
| 5 3 | 1 1 | 6 | | 0.231516 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.933828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.049549
Printed all double excitations greater than 0.193765
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.2393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1552 %
Double Excitation Contribution : 7.8448 %
||T1||/||T2|| : 3.4274
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 | | 0.847642 |
| 1 7 | 2 1 | 16 | | -0.253747 |
| 5 3 | 2 1 | 7 | | -0.370246 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 1 1 1 | 4 6 | 129 | 0.119339 |
| 2 1 6 3 | 1 1 1 1 | 22 6 | 147 | 0.057646 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.133643 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.070290 |
| 5 5 3 5 | 4 5 1 1 | 9 19 | 1035 | -0.063535 |
| 3 5 6 6 | 1 5 1 1 | 8 17 | 1324 | -0.065891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.191995
Printed all double excitations greater than 0.056017
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.142668
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.619665 16.861951
2 1.150744 31.313343
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.150744
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.619657 16.861737
2 1.150564 31.308429
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.150564
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.619658 16.861742
2 1.150568 31.308540
Converged root to diff. -0.000004 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -197.881342693689419
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8617 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3919 %
Double Excitation Contribution : 9.6081 %
||T1||/||T2|| : 3.0672
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 | | 0.942198 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.082580 |
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.249218 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.066825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.190149
Printed all double excitations greater than 0.061994
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.3085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.0982 %
Double Excitation Contribution : 93.9018 %
||T1||/||T2|| : 0.2548
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 | | 0.055334 |
| 5 3 | 1 1 | 6 | | 0.229945 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.933394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.049389
Printed all double excitations greater than 0.193806
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.619658
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.620207 16.876690
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.620207
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.620206 16.876677
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -198.411703925902202
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6768 %
Double Excitation Contribution : 9.3232 %
||T1||/||T2|| : 3.1186
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 | | 0.943730 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.082252 |
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.244090 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.066470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.190449
Printed all double excitations greater than 0.061068
*******************************************************************************
--------------------------
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= 1.434137
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5783365377 15.7373377294
2 1.0689978834 29.0889121261
3 1.4300892002 38.9147066821
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.453573879281947
@@ 7 2 -197.962912533513560
@@ 7 3 -197.601821216724858
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7373 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1889 %
Double Excitation Contribution (+/-): 0.1563 % / 1.6548 %
||T1||/||T2|| : 7.3630
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 | | 0.980181 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.098624 |
| 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | 0.027667 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.032924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.198181
Printed all double excitations greater than 0.026916
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.0889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.9397 %
Double Excitation Contribution (+/-): 1.3958 % / 86.6645 %
||T1||/||T2|| : 0.3682
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 | | 0.119463 |
| 5 3 | 1 1 | 6 | | 0.306518 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | -0.902611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.069108
Printed all double excitations greater than 0.187681
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.9147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6400 %
Double Excitation Contribution (+/-): 0.2072 % / 1.1527 %
||T1||/||T2|| : 8.5165
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 | | 0.869126 |
| 5 3 | 2 1 | 7 | | -0.459395 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 1 1 1 | 4 6 | (-) 129 | 0.045494 |
| 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | 0.042726 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.027074 |
| 3 1 5 1 | 1 2 1 2 | 12 7 | (-) 810 | 0.023912 |
| 5 5 3 5 | 4 5 1 1 | 9 19 | (-) 1035 | 0.029318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.198635
Printed all double excitations greater than 0.023324
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= 1.430089
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.578336 15.737312
2 1.069109 29.091924
3 1.430089 38.914712
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -197.601821009854916
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7373 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1893 %
Double Excitation Contribution (+/-): 0.1563 % / 1.6544 %
||T1||/||T2|| : 7.3639
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 | | 0.980184 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.098601 |
| 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | 0.027665 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.032926 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.198181
Printed all double excitations greater than 0.026913
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.0919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.9404 %
Double Excitation Contribution (+/-): 1.3958 % / 86.6638 %
||T1||/||T2|| : 0.3682
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 | | 0.119465 |
| 5 3 | 1 1 | 6 | | 0.306519 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | -0.902607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.069110
Printed all double excitations greater than 0.187680
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.9147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6400 %
Double Excitation Contribution (+/-): 0.2072 % / 1.1528 %
||T1||/||T2|| : 8.5165
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 | | 0.869126 |
| 5 3 | 2 1 | 7 | | -0.459395 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 1 1 1 | 4 6 | (-) 129 | 0.045494 |
| 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | 0.042726 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.027074 |
| 3 1 5 1 | 1 2 1 2 | 12 7 | (-) 810 | 0.023912 |
| 5 5 3 5 | 4 5 1 1 | 9 19 | (-) 1035 | 0.029318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.198635
Printed all double excitations greater than 0.023324
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.069109
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.578573 15.743774
2 1.078324 29.342691
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.078324
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.578571 15.743713
2 1.078106 29.336764
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.078106
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.578571 15.743712
2 1.078111 29.336901
Converged root to diff. -0.000005 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -197.953799105479789
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2327 %
Double Excitation Contribution (+/-): 0.1560 % / 1.6113 %
||T1||/||T2|| : 7.4554
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 | | 0.980446 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.096649 |
| 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | 0.027419 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.032761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.198225
Printed all double excitations greater than 0.026588
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.3369 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.9242 %
Double Excitation Contribution (+/-): 1.4070 % / 86.6688 %
||T1||/||T2|| : 0.3679
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 | | 0.121614 |
| 5 3 | 1 1 | 6 | | 0.304306 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | -0.901891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.069063
Printed all double excitations greater than 0.187697
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.578571
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.578872 15.751915
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.578872
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.578872 15.751919
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 -198.453038011338407
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2807 %
Double Excitation Contribution (+/-): 0.1557 % / 1.5636 %
||T1||/||T2|| : 7.5606
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 | | 0.980739 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.094443 |
| 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | 0.027147 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.032573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.198273
Printed all double excitations greater than 0.026225
*******************************************************************************
--------------------------
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= 1.374611
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8986709537 24.4540805992
2 1.2247989601 33.3284750843
3 1.3729998219 37.3612256747
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.133239463270542
@@ 8 2 -197.807111456821218
@@ 8 3 -197.658910595030392
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.4541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1696 %
Double Excitation Contribution : 99.8304 %
||T1||/||T2|| : 0.0412
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 | | 0.025043 |
| 3 6 | 1 1 | 8 | | -0.025043 |
| 6 3 | 1 1 | 5 | | -0.012345 |
| 7 2 | 1 1 | 3 | | 0.012345 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.696987 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.696987 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.008236
Printed all double excitations greater than 0.199830
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.3285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6016 %
Double Excitation Contribution : 98.3984 %
||T1||/||T2|| : 0.1276
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 | | -0.084279 |
| 3 6 | 1 1 | 8 | | -0.084279 |
| 6 3 | 1 1 | 5 | | -0.028429 |
| 7 2 | 1 1 | 3 | | -0.028429 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.688115 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.688115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.025311
Printed all double excitations greater than 0.198392
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.3612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0779 %
Double Excitation Contribution : 2.9221 %
||T1||/||T2|| : 5.7638
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 | | -0.689704 |
| 3 6 | 1 1 | 8 | | 0.689704 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | 0.042293 |
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.058119 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.058119 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.042293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.197056
Printed all double excitations greater than 0.034188
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= 1.373000
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.898703 24.454943
2 1.224886 33.330853
3 1.372999 37.361202
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -197.658911470682426
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.4549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1696 %
Double Excitation Contribution : 99.8304 %
||T1||/||T2|| : 0.0412
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 | | 0.025045 |
| 3 6 | 1 1 | 8 | | -0.025045 |
| 6 3 | 1 1 | 5 | | -0.012345 |
| 7 2 | 1 1 | 3 | | 0.012345 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.696987 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.696987 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.008236
Printed all double excitations greater than 0.199830
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.3309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6016 %
Double Excitation Contribution : 98.3984 %
||T1||/||T2|| : 0.1276
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 | | -0.084279 |
| 3 6 | 1 1 | 8 | | -0.084279 |
| 6 3 | 1 1 | 5 | | -0.028429 |
| 7 2 | 1 1 | 3 | | -0.028429 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.688115 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.688115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.025311
Printed all double excitations greater than 0.198392
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.3612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0779 %
Double Excitation Contribution : 2.9221 %
||T1||/||T2|| : 5.7638
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 | | -0.689704 |
| 3 6 | 1 1 | 8 | | 0.689704 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | 0.042293 |
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.058119 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.058119 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.042293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.197056
Printed all double excitations greater than 0.034188
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.224886
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.901535 24.532004
2 1.232583 33.540284
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.232583
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.901392 24.528118
2 1.232199 33.529834
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.232199
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.901399 24.528313
2 1.232218 33.530356
Converged root to diff. -0.000019 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -197.799692471251689
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.5283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1717 %
Double Excitation Contribution : 99.8283 %
||T1||/||T2|| : 0.0415
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 | | 0.025231 |
| 3 6 | 1 1 | 8 | | -0.025231 |
| 6 3 | 1 1 | 5 | | -0.012393 |
| 7 2 | 1 1 | 3 | | 0.012393 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.696987 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.696987 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.008288
Printed all double excitations greater than 0.199828
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.5304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7965 %
Double Excitation Contribution : 98.2035 %
||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 | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | -0.089586 |
| 3 6 | 1 1 | 8 | | -0.089586 |
| 6 3 | 1 1 | 5 | | -0.029326 |
| 7 2 | 1 1 | 3 | | -0.029326 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.687159 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.687159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.026807
Printed all double excitations greater than 0.198195
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.901399
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.907215 24.686569
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.907215
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.907118 24.683943
Converged root to diff. 0.000097 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -198.124792192356040
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.6839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1767 %
Double Excitation Contribution : 99.8233 %
||T1||/||T2|| : 0.0421
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 | | 0.025668 |
| 3 6 | 1 1 | 8 | | -0.025668 |
| 6 3 | 1 1 | 5 | | -0.012478 |
| 7 2 | 1 1 | 3 | | 0.012478 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.696988 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.696988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.008406
Printed all double excitations greater than 0.199823
*******************************************************************************
--------------------------
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= 1.338027
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9048946909 24.6234371037
2 1.1331546501 30.8347065529
3 1.3302878914 36.1989749237
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.127015726056214
@@ 8 2 -197.898755766868561
@@ 8 3 -197.701622525523732
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.6234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7217 %
Double Excitation Contribution (+/-): 0.0960 % / 99.1823 %
||T1||/||T2|| : 0.0853
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 | | -0.052491 |
| 3 6 | 1 1 | 8 | | -0.052491 |
| 6 3 | 1 1 | 5 | | 0.023853 |
| 7 2 | 1 1 | 3 | | 0.023853 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.694732 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.694732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.016991
Printed all double excitations greater than 0.199277
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.8347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.8628 %
Double Excitation Contribution (+/-): 0.1114 % / 97.0258 %
||T1||/||T2|| : 0.1717
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 | | 0.108775 |
| 3 6 | 1 1 | 8 | | -0.108775 |
| 6 3 | 1 1 | 5 | | 0.046075 |
| 7 2 | 1 1 | 3 | | -0.046075 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.683905 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.683905 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.033840
Printed all double excitations greater than 0.197116
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.1990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0723 %
Double Excitation Contribution (+/-): 0.2692 % / 0.6585 %
||T1||/||T2|| : 10.3342
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 | | 0.690101 |
| 3 6 | 1 1 | 8 | | 0.690101 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.027692 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.027692 |
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.023785 |
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.023785 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.199070
Printed all double excitations greater than 0.019263
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= 1.330288
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.905042 24.627453
2 1.133586 30.846432
3 1.330282 36.198813
Converged root to diff. 0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -197.701628466527410
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.6275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7222 %
Double Excitation Contribution (+/-): 0.0960 % / 99.1818 %
||T1||/||T2|| : 0.0853
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 | | -0.052516 |
| 3 6 | 1 1 | 8 | | -0.052516 |
| 6 3 | 1 1 | 5 | | 0.023848 |
| 7 2 | 1 1 | 3 | | 0.023848 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.694730 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.694730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.016997
Printed all double excitations greater than 0.199276
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.8464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.8749 %
Double Excitation Contribution (+/-): 0.1114 % / 97.0136 %
||T1||/||T2|| : 0.1720
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 | | 0.109025 |
| 3 6 | 1 1 | 8 | | -0.109025 |
| 6 3 | 1 1 | 5 | | 0.046139 |
| 7 2 | 1 1 | 3 | | -0.046139 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.683845 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.683845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.033911
Printed all double excitations greater than 0.197104
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.1988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0723 %
Double Excitation Contribution (+/-): 0.2692 % / 0.6585 %
||T1||/||T2|| : 10.3340
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 | | 0.690101 |
| 3 6 | 1 1 | 8 | | 0.690101 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.027692 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.027692 |
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.023785 |
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.023785 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.199070
Printed all double excitations greater than 0.019264
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.133586
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.908671 24.726185
2 1.143948 31.128402
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.143948
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.908485 24.721130
2 1.143431 31.114347
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.143431
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.908494 24.721379
2 1.143456 31.115029
Converged root to diff. -0.000025 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -197.888454099568833
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.7214 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7353 %
Double Excitation Contribution (+/-): 0.0958 % / 99.1690 %
||T1||/||T2|| : 0.0861
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 | | -0.053085 |
| 3 6 | 1 1 | 8 | | -0.053085 |
| 6 3 | 1 1 | 5 | | 0.023942 |
| 7 2 | 1 1 | 3 | | 0.023942 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.694696 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.694696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.017149
Printed all double excitations greater than 0.199263
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.1150 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.2017 %
Double Excitation Contribution (+/-): 0.1121 % / 96.6862 %
||T1||/||T2|| : 0.1819
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 | | 0.115674 |
| 3 6 | 1 1 | 8 | | -0.115674 |
| 6 3 | 1 1 | 5 | | 0.047623 |
| 7 2 | 1 1 | 3 | | -0.047623 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.682364 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.682364 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.035787
Printed all double excitations greater than 0.196772
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.908494
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.912520 24.830940
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.912520
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.912455 24.829154
Converged root to diff. 0.000066 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -198.119455776836048
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.8292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7502 %
Double Excitation Contribution (+/-): 0.0956 % / 99.1542 %
||T1||/||T2|| : 0.0869
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 | | -0.053727 |
| 3 6 | 1 1 | 8 | | -0.053727 |
| 6 3 | 1 1 | 5 | | 0.024046 |
| 7 2 | 1 1 | 3 | | 0.024046 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.694657 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.694657 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.017322
Printed all double excitations greater than 0.199248
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -198.6470960898
Total MP2 energy: -199.0183680150
Total CC2 energy: -199.0205629671
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 1.1859354 | 32.27094 | 260282.736 | 95.37 |
| ^1Ag | 2 | 1.5365923 | 41.81280 | 337243.034 | 97.97 |
| ^1Ag | 3 | 1.6103071 | 43.81868 | 353421.549 | 94.37 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 1.0875093 | 29.59263 | 238680.692 | 99.11 |
| ^3Ag | 2 | 1.3978796 | 38.03824 | 306799.111 | 99.74 |
| ^3Ag | 3 | 1.4731106 | 40.08538 | 323310.393 | 99.59 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.3751149 | 10.20740 | 82328.198 | 97.52 |
| ^1B3u | 2 | 1.3166589 | 35.82811 | 288973.226 | 96.16 |
| ^1B3u | 3 | 1.6972429 | 46.18433 | 372501.760 | 97.81 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3116248 | 8.47974 | 68393.729 | 99.24 |
| ^3B3u | 2 | 1.2887827 | 35.06956 | 282855.096 | 98.76 |
| ^3B3u | 3 | 1.6712789 | 45.47781 | 366803.328 | 99.27 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.3751149 | 10.20740 | 82328.198 | 97.52 |
| ^1B2u | 2 | 1.3166589 | 35.82811 | 288973.226 | 96.16 |
| ^1B2u | 3 | 1.6972429 | 46.18433 | 372501.760 | 97.81 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3116248 | 8.47974 | 68393.729 | 99.24 |
| ^3B2u | 2 | 1.2887827 | 35.06956 | 282855.096 | 98.76 |
| ^3B2u | 3 | 1.6712789 | 45.47781 | 366803.328 | 99.27 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.5247149 | 41.48960 | 334636.238 | 98.31 |
| ^1B1g | 2 | 1.5365922 | 41.81280 | 337243.001 | 97.65 |
| ^1B1g | 3 | 1.6545366 | 45.02223 | 363128.796 | 94.78 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.4731111 | 40.08539 | 323310.515 | 99.59 |
| ^3B1g | 2 | 1.5250207 | 41.49793 | 334703.363 | 99.27 |
| ^3B1g | 3 | 1.6393875 | 44.61000 | 359803.970 | 97.59 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.8196226 | 22.30306 | 179886.361 | 97.44 |
| ^1B1u | 2 | 1.3788544 | 37.52054 | 302623.553 | 97.47 |
| ^1B1u | 3 | 1.4725666 | 40.07057 | 323191.001 | 95.91 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.5829551 | 15.86302 | 127943.865 | 99.55 |
| ^3B1u | 2 | 1.2642647 | 34.40239 | 277474.027 | 99.40 |
| ^3B1u | 3 | 1.3305286 | 36.20553 | 292017.275 | 99.19 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.6381149 | 17.36399 | 140050.027 | 96.40 |
| ^1B2g | 2 | 1.4948549 | 40.67707 | 328082.730 | 97.72 |
| ^1B2g | 3 | 1.5766241 | 42.90212 | 346028.987 | 96.72 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.5868139 | 15.96802 | 128790.774 | 99.06 |
| ^3B2g | 2 | 1.4435992 | 39.28233 | 316833.396 | 99.36 |
| ^3B2g | 3 | 1.5550226 | 42.31432 | 341288.008 | 98.90 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.6381149 | 17.36399 | 140050.027 | 96.40 |
| ^1B3g | 2 | 1.4948549 | 40.67707 | 328082.730 | 97.72 |
| ^1B3g | 3 | 1.5766241 | 42.90212 | 346028.987 | 96.72 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.5868139 | 15.96802 | 128790.774 | 99.06 |
| ^3B3g | 2 | 1.4435992 | 39.28233 | 316833.396 | 99.36 |
| ^3B3g | 3 | 1.5550226 | 42.31432 | 341288.008 | 98.90 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 1.3714744 | 37.31972 | 301003.842 | 97.62 |
| ^1Au | 2 | 1.3788546 | 37.52054 | 302623.597 | 97.47 |
| ^1Au | 3 | 1.8073078 | 49.17935 | 396658.219 | 95.32 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 1.3305289 | 36.20553 | 292017.344 | 99.19 |
| ^3Au | 2 | 1.3719839 | 37.33358 | 301115.648 | 99.02 |
| ^3Au | 3 | 1.7846013 | 48.56147 | 391674.704 | 97.97 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -197.8346275524
2 ^1Ag -197.4839706289
3 ^1Ag -197.4102558903
1 ^3Ag -197.9330537059
2 ^3Ag -197.6226833469
3 ^3Ag -197.5474524109
1 ^1B3u -198.6454480913
2 ^1B3u -197.7039040594
3 ^1B3u -197.3233200498
1 ^3B3u -198.7089382055
2 ^3B3u -197.7317803084
3 ^3B3u -197.3492840177
1 ^1B2u -198.6454480913
2 ^1B2u -197.7039040594
3 ^1B2u -197.3233200498
1 ^3B2u -198.7089382055
2 ^3B2u -197.7317803084
3 ^3B2u -197.3492840177
1 ^1B1g -197.4958480667
2 ^1B1g -197.4839707777
3 ^1B1g -197.3660264166
1 ^3B1g -197.5474518566
2 ^3B1g -197.4955422213
3 ^3B1g -197.3811754390
1 ^1B1u -198.2009403894
2 ^1B1u -197.6417085930
3 ^1B1u -197.5479964032
1 ^3B1u -198.4376078204
2 ^3B1u -197.7562982631
3 ^3B1u -197.6900343524
1 ^1B2g -198.3824480852
2 ^1B2g -197.5257080441
3 ^1B2g -197.4439388809
1 ^3B2g -198.4337490179
2 ^3B2g -197.5769637846
3 ^3B2g -197.4655403707
1 ^1B3g -198.3824480852
2 ^1B3g -197.5257080441
3 ^1B3g -197.4439388809
1 ^3B3g -198.4337490179
2 ^3B3g -197.5769637846
3 ^3B3g -197.4655403707
1 ^1Au -197.6490885387
2 ^1Au -197.6417083900
3 ^1Au -197.2132551223
1 ^3Au -197.6900340378
2 ^3Au -197.6485791130
3 ^3Au -197.2359616899
Total SCF energy: -198.6470960898
Total RSTAR energy: -199.0205629671
Total CCSD energy: -199.0264534369
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.8827845 | 24.02179 | 193748.812 | 0.32 |
| ^1Ag | 2 | 0.8929769 | 24.29914 | 195985.763 | 4.49 |
| ^1Ag | 3 | 1.1583342 | 31.51988 | 254224.975 | 89.33 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 1.0775259 | 29.32097 | 236489.591 | 98.83 |
| ^3Ag | 2 | 1.3915501 | 37.86600 | 305409.940 | 99.66 |
| ^3Ag | 3 | 1.4684524 | 39.95862 | 322288.050 | 99.55 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.3731552 | 10.15407 | 81898.108 | 96.67 |
| ^1B3u | 2 | 1.3098515 | 35.64287 | 287479.166 | 93.50 |
| ^1B3u | 3 | 1.4735963 | 40.09860 | 323417.012 | 3.24 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3087686 | 8.40202 | 67766.882 | 99.10 |
| ^3B3u | 2 | 1.2816791 | 34.87626 | 281296.036 | 98.28 |
| ^3B3u | 3 | 1.4371317 | 39.10634 | 315413.937 | 9.54 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.3731552 | 10.15407 | 81898.108 | 96.67 |
| ^1B2u | 2 | 1.3098515 | 35.64287 | 287479.166 | 93.50 |
| ^1B2u | 3 | 1.4735963 | 40.09860 | 323417.012 | 3.24 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3087686 | 8.40202 | 67766.882 | 99.10 |
| ^3B2u | 2 | 1.2816791 | 34.87626 | 281296.036 | 98.28 |
| ^3B2u | 3 | 1.4371317 | 39.10634 | 315413.937 | 9.54 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.8827848 | 24.02180 | 193748.867 | 0.17 |
| ^1B1g | 2 | 1.5223747 | 41.42592 | 334122.634 | 98.21 |
| ^1B1g | 3 | 1.5306548 | 41.65124 | 335939.901 | 88.32 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.8572102 | 23.32588 | 188135.889 | 0.66 |
| ^3B1g | 2 | 1.4684540 | 39.95867 | 322288.401 | 99.55 |
| ^3B1g | 3 | 1.4958093 | 40.70304 | 328292.201 | 68.73 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.8165613 | 22.21976 | 179214.480 | 96.39 |
| ^1B1u | 2 | 1.3746111 | 37.40507 | 301692.265 | 90.56 |
| ^1B1u | 3 | 1.4105145 | 38.38205 | 309572.150 | 41.84 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.5764111 | 15.68494 | 126507.615 | 99.47 |
| ^3B1u | 2 | 1.0137808 | 27.58638 | 222499.174 | 1.22 |
| ^3B1u | 3 | 1.0172430 | 27.68059 | 223259.033 | 2.11 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.6241443 | 16.98383 | 136983.841 | 92.89 |
| ^1B2g | 2 | 1.2668299 | 34.47220 | 278037.030 | 5.55 |
| ^1B2g | 3 | 1.4851603 | 40.41327 | 325955.008 | 94.55 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.5804864 | 15.79584 | 127402.034 | 98.65 |
| ^3B2g | 2 | 1.1993337 | 32.63553 | 263223.329 | 11.81 |
| ^3B2g | 3 | 1.4341369 | 39.02485 | 314756.675 | 98.93 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.6241443 | 16.98383 | 136983.841 | 92.89 |
| ^1B3g | 2 | 1.2668299 | 34.47220 | 278037.030 | 5.55 |
| ^1B3g | 3 | 1.4851603 | 40.41327 | 325955.008 | 94.55 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.5804864 | 15.79584 | 127402.034 | 98.65 |
| ^3B3g | 2 | 1.1993337 | 32.63553 | 263223.329 | 11.81 |
| ^3B3g | 3 | 1.4341369 | 39.02485 | 314756.675 | 98.93 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 1.0089447 | 27.45478 | 221437.773 | 0.28 |
| ^1Au | 2 | 1.3738294 | 37.38380 | 301520.701 | 97.38 |
| ^1Au | 3 | 1.3746111 | 37.40507 | 301692.265 | 90.56 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 1.0137811 | 27.58639 | 222499.223 | 1.22 |
| ^3Au | 2 | 1.3314243 | 36.22990 | 292213.861 | 99.18 |
| ^3Au | 3 | 1.3380267 | 36.40956 | 293662.917 | 66.61 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.1436688874
2 ^1Ag -198.1334765861
3 ^1Ag -197.8681192117
1 ^3Ag -197.9489275651
2 ^3Ag -197.6349033478
3 ^3Ag -197.5580010213
1 ^1B3u -198.6532981965
2 ^1B3u -197.7166019656
3 ^1B3u -197.5528570885
1 ^3B3u -198.7176848001
2 ^3B3u -197.7447743807
3 ^3B3u -197.5893217816
1 ^1B2u -198.6532981965
2 ^1B2u -197.7166019656
3 ^1B2u -197.5528570885
1 ^3B2u -198.7176848001
2 ^3B2u -197.7447743807
3 ^3B2u -197.5893217816
1 ^1B1g -198.1436686370
2 ^1B1g -197.5040786887
3 ^1B1g -197.4957986084
1 ^3B1g -198.1692432476
2 ^3B1g -197.5579994223
3 ^3B1g -197.5306440962
1 ^1B1u -198.2098921781
2 ^1B1u -197.6518423217
3 ^1B1u -197.6159389245
1 ^3B1u -198.4500423247
2 ^3B1u -198.0126725967
3 ^3B1u -198.0092104255
1 ^1B2g -198.4023091291
2 ^1B2g -197.7596235019
3 ^1B2g -197.5412931306
1 ^3B2g -198.4459670523
2 ^3B2g -197.8271196905
3 ^3B2g -197.5923164877
1 ^1B3g -198.4023091291
2 ^1B3g -197.7596235019
3 ^1B3g -197.5412931306
1 ^3B3g -198.4459670523
2 ^3B3g -197.8271196905
3 ^3B3g -197.5923164877
1 ^1Au -198.0175086958
2 ^1Au -197.6526240229
3 ^1Au -197.6518423219
1 ^3Au -198.0126723753
2 ^3Au -197.6950291104
3 ^3Au -197.6884267246
Total SCF energy: -198.6470960898
Total RSTAR energy: -199.0264534369
Total CC3 energy: -199.0319104170
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.7615203 | 20.72202 | 167134.391 | 0.23 |
| ^1Ag | 2 | 0.7799768 | 21.22425 | 171185.110 | 2.46 |
| ^1Ag | 3 | 1.1400269 | 31.02171 | 250206.972 | 84.52 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 1.0772279 | 29.31286 | 236424.187 | 98.71 |
| ^3Ag | 2 | 1.3897286 | 37.81644 | 305010.165 | 99.62 |
| ^3Ag | 3 | 1.4661786 | 39.89675 | 321789.011 | 99.51 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.3726609 | 10.14062 | 81789.613 | 96.27 |
| ^1B3u | 2 | 1.3073139 | 35.57382 | 286922.236 | 86.17 |
| ^1B3u | 3 | 1.3566406 | 36.91607 | 297748.200 | 7.43 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3088559 | 8.40440 | 67786.043 | 99.01 |
| ^3B3u | 2 | 1.2799911 | 34.83033 | 280925.568 | 96.88 |
| ^3B3u | 3 | 1.3221662 | 35.97797 | 290181.946 | 16.66 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.3726609 | 10.14062 | 81789.613 | 96.27 |
| ^1B2u | 2 | 1.3073139 | 35.57382 | 286922.236 | 86.17 |
| ^1B2u | 3 | 1.3566406 | 36.91607 | 297748.200 | 7.43 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3088559 | 8.40440 | 67786.043 | 99.01 |
| ^3B2u | 2 | 1.2799911 | 34.83033 | 280925.568 | 96.88 |
| ^3B2u | 3 | 1.3221662 | 35.97797 | 290181.946 | 16.66 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.7615199 | 20.72201 | 167134.293 | 0.12 |
| ^1B1g | 2 | 1.3910958 | 37.85364 | 305310.239 | 1.47 |
| ^1B1g | 3 | 1.5205747 | 41.37694 | 333727.567 | 98.06 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.7295563 | 19.85224 | 160119.089 | 0.44 |
| ^3B1g | 2 | 1.3262631 | 36.08945 | 291081.104 | 3.43 |
| ^3B1g | 3 | 1.4661805 | 39.89680 | 321789.417 | 99.51 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.8102874 | 22.04904 | 177837.521 | 96.01 |
| ^1B1u | 2 | 1.2322131 | 33.53023 | 270439.524 | 1.80 |
| ^1B1u | 3 | 1.2636205 | 34.38486 | 277332.632 | 10.45 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.5754947 | 15.66001 | 126306.482 | 99.43 |
| ^3B1u | 2 | 0.9124556 | 24.82918 | 200260.854 | 0.75 |
| ^3B1u | 3 | 0.9166041 | 24.94207 | 201171.350 | 1.26 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.6202065 | 16.87668 | 136119.590 | 90.68 |
| ^1B2g | 2 | 1.1505677 | 31.30854 | 252520.425 | 6.10 |
| ^1B2g | 3 | 1.4787660 | 40.23927 | 324551.627 | 92.16 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.5788724 | 15.75192 | 127047.807 | 98.28 |
| ^3B2g | 2 | 1.0781113 | 29.33690 | 236618.080 | 11.92 |
| ^3B2g | 3 | 1.4300894 | 38.91471 | 313868.343 | 98.64 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.6202065 | 16.87668 | 136119.590 | 90.68 |
| ^1B3g | 2 | 1.1505677 | 31.30854 | 252520.425 | 6.10 |
| ^1B3g | 3 | 1.4787660 | 40.23927 | 324551.627 | 92.16 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.5788724 | 15.75192 | 127047.807 | 98.28 |
| ^3B3g | 2 | 1.0781113 | 29.33690 | 236618.080 | 11.92 |
| ^3B3g | 3 | 1.4300894 | 38.91471 | 313868.343 | 98.64 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.9071182 | 24.68394 | 199089.436 | 0.18 |
| ^1Au | 2 | 1.2322179 | 33.53036 | 270440.577 | 1.80 |
| ^1Au | 3 | 1.3729989 | 37.36120 | 301338.435 | 97.08 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.9124546 | 24.82915 | 200260.644 | 0.75 |
| ^3Au | 2 | 1.1434563 | 31.11503 | 250959.651 | 3.20 |
| ^3Au | 3 | 1.3302820 | 36.19881 | 291963.138 | 99.07 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.2703900922
2 ^1Ag -198.2519336591
3 ^1Ag -197.8918835578
1 ^3Ag -197.9546825491
2 ^3Ag -197.6421818363
3 ^3Ag -197.5657317877
1 ^1B3u -198.6592495165
2 ^1B3u -197.7245965077
3 ^1B3u -197.6752697856
1 ^3B3u -198.7230544768
2 ^3B3u -197.7519193373
3 ^3B3u -197.7097441733
1 ^1B2u -198.6592495165
2 ^1B2u -197.7245965077
3 ^1B2u -197.6752697856
1 ^3B2u -198.7230544768
2 ^3B2u -197.7519193373
3 ^3B2u -197.7097441733
1 ^1B1g -198.2703905393
2 ^1B1g -197.6408145970
3 ^1B1g -197.5113357256
1 ^3B1g -198.3023541618
2 ^3B1g -197.7056473106
3 ^3B1g -197.5657299409
1 ^1B1u -198.2216230415
2 ^1B1u -197.7996972672
3 ^1B1u -197.7682899553
1 ^3B1u -198.4564157351
2 ^3B1u -198.1194548176
3 ^3B1u -198.1153062969
1 ^1B2g -198.4117039259
2 ^1B2g -197.8813426937
3 ^1B2g -197.5531443822
1 ^3B2g -198.4530380113
2 ^3B2g -197.9537991055
3 ^3B2g -197.6018210099
1 ^1B3g -198.4117039259
2 ^1B3g -197.8813426937
3 ^1B3g -197.5531443822
1 ^3B3g -198.4530380113
2 ^3B3g -197.9537991055
3 ^3B3g -197.6018210099
1 ^1Au -198.1247921924
2 ^1Au -197.7996924713
3 ^1Au -197.6589114707
1 ^3Au -198.1194557768
2 ^3Au -197.8884540996
3 ^3Au -197.7016284665
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1468.490 268.344
Date and time (Linux) : Wed Oct 9 10:05:55 2019
Host name : nazare073.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 24 minutes 29 seconds
Total wall time used in DALTON: 4 minutes 28 seconds
Date and time (Linux) : Wed Oct 9 10:05:55 2019
Host name : nazare073.cluster
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