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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 10:02:57 2019
Host name : nazare020.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 2.900
*******************************************************************
*********** 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 1.45000000 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 1.4500000000
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.4500000000
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: 1.534614 0.000000
Max interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr)
between atoms 2 and 1, "F _2" and "F _1".
Min YX interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F _2 F _1 1.534614
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 22.370998 0.000000 1.000000 0.000000
IC 22.370998 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 22590.81 MHz ( 0.753548 cm-1)
@ Nuclear repulsion energy : 27.931034482759 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: 0.02 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
-26.384764 -1.733175 -0.796794
Huckel EHT eigenvalues for symmetry : 2
-0.786131
Huckel EHT eigenvalues for symmetry : 3
-0.786131
Huckel EHT eigenvalues for symmetry : 5
-26.383930 -1.480025 -0.591711
Huckel EHT eigenvalues for symmetry : 6
-0.673869
Huckel EHT eigenvalues for symmetry : 7
-0.673869
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 10:02:57 2019
Host name : nazare020.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 -198.605310544 1.38D+00 -1.99D+02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.005074
@ MULPOP F _1 0.00; F _2 0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -198.663509704 2.55D-01 -5.82D-02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.001188
@ MULPOP F _1 0.00; F _2 0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -198.666578466 6.79D-02 -3.07D-03 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002691
@ MULPOP F _1 -0.00; F _2 -0.00;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -198.666921442 2.18D-02 -3.43D-04 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002095
@ MULPOP F _1 -0.00; F _2 -0.00;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -198.666948107 3.24D-03 -2.67D-05 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002271
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 6 -198.666948637 1.71D-04 -5.30D-07 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002250
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -198.666948638 1.74D-05 -1.60D-09 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002251
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 8 -198.666948638 1.85D-06 -1.99D-11 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002251
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -198.666948638 2.68D-07 -2.27D-13 3 1 1 0 2 1 1 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -198.666948638444 2.68D-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 -26.44345754 -1.71572824 -0.70041035 1.49318182 1.68662493
3.57894016 3.89382913 7.59224205
2 B3u -0.78476643 1.29279292 3.77803630
3 B2u -0.78476643 1.29279292 3.77803630
4 B1g 3.89382913
5 B1u -26.44326966 -1.52662354 0.01447429 1.37181123 2.12584736
3.91566044 4.67819446 7.86410292
6 B2g -0.68181551 1.49633000 4.03516272
7 B3g -0.68181551 1.49633000 4.03516272
8 Au 3.91566044
E(LUMO) : 0.01447429 au (symmetry 5)
- E(HOMO) : -0.68181551 au (symmetry 6)
------------------------------------------
gap : 0.69628980 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.027 0.007
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -198.666948638444
@ Nuclear repulsion: 27.931034482759
@ Electronic energy: -226.597983121203
@ Final gradient norm: 0.000000267627
Date and time (Linux) : Wed Oct 9 10:02:57 2019
Host name : nazare020.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (Ag )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7073 -0.0011 0.0080 -0.3286 0.1730 -0.0026 -0.0000
2 F :s 0.0016 0.6767 0.1619 -1.4581 0.8260 0.0542 -0.0000
3 F :s -0.0000 -0.0150 0.0157 1.8915 -0.8590 0.0551 -0.0000
4 F :pz -0.0008 -0.0659 0.6295 -0.4490 -0.9336 -0.0428 -0.0000
5 F :pz 0.0005 0.0043 0.0191 0.5867 0.9818 -0.0053 0.0000
6 F :dxx -0.0004 -0.0021 0.0039 -0.0853 0.0315 0.1754 -0.3534
7 F :dyy -0.0004 -0.0021 0.0039 -0.0853 0.0315 0.1754 0.3534
8 F :dzz -0.0006 0.0037 -0.0126 -0.0764 0.0549 -0.4248 0.0000
Orbital 8
1 F :s 0.3900
2 F :s 2.8558
3 F :s -0.8835
4 F :pz 0.0463
5 F :pz -0.0267
6 F :dxx -0.5761
7 F :dyy -0.5761
8 F :dzz -0.5589
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3
1 F :px 0.6875 -0.9404 -0.0425
2 F :px -0.0081 1.0888 0.0802
3 F :dxz -0.0075 -0.0168 0.7035
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3
1 F :py 0.6875 -0.9404 -0.0425
2 F :py -0.0081 1.0888 0.0802
3 F :dyz -0.0075 -0.0168 0.7035
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1
1 F :dxy 0.7067
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7074 0.0025 -0.0034 -0.1191 0.4663 -0.0000 0.1999
2 F :s 0.0019 0.7343 -0.1848 -0.6216 1.8320 -0.0000 0.7925
3 F :s -0.0010 0.0053 -0.0835 0.5129 -2.8708 0.0000 -1.1812
4 F :pz -0.0007 0.0669 0.7214 -0.8516 -0.3712 0.0000 -0.1663
5 F :pz 0.0010 -0.0139 0.1719 1.3226 1.1088 -0.0000 0.6341
6 F :dxx -0.0003 -0.0003 -0.0015 -0.0322 0.0695 0.3537 0.2202
7 F :dyy -0.0003 -0.0003 -0.0015 -0.0322 0.0695 -0.3537 0.2202
8 F :dzz -0.0006 -0.0026 0.0047 -0.0267 0.1617 -0.0000 -0.4261
Orbital 8
1 F :s 0.3068
2 F :s 2.6065
3 F :s -0.2610
4 F :pz 0.0606
5 F :pz -0.3460
6 F :dxx -0.6223
7 F :dyy -0.6223
8 F :dzz -0.5363
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3
1 F :px 0.7385 -0.9262 0.0811
2 F :px -0.0023 1.2948 -0.1453
3 F :dxz -0.0006 0.0309 0.7131
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3
1 F :py 0.7385 -0.9262 0.0811
2 F :py -0.0023 1.2948 -0.1453
3 F :dyz -0.0006 0.0309 0.7131
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1
1 F :dxy 0.7075
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 10:02:57 2019
Host name : nazare020.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 -26.4435
Freezing HF-orbital 16 of symmetry 5 and with orbital energy -26.4433
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 : -199.0792814977064324
Iter. 1: Coupled cluster CC2 energy : -199.0793219889940247
Iter. 2: Coupled cluster CC2 energy : -199.0855469623720637
Iter. 3: Coupled cluster CC2 energy : -199.0868170083885218
Iter. 4: Coupled cluster CC2 energy : -199.0868122998118395
Iter. 5: Coupled cluster CC2 energy : -199.0868154026624097
Iter. 6: Coupled cluster CC2 energy : -199.0868160066134749
Iter. 7: Coupled cluster CC2 energy : -199.0868162053939159
Iter. 8: Coupled cluster CC2 energy : -199.0868161437338699
Iter. 9: Coupled cluster CC2 energy : -199.0868161414021813
CC2 energy converged to within 0.10D-07 is -199.086816141402
Final 2-norm of the CC vector function: 3.39493678D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.6669486384
Total MP2 energy: -199.0792814977
Total CC2 energy: -199.0868161414
+--------------------------------------------+
! 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.415
Start vector guessed from diagonal
... selected element no.619
Start vector guessed from diagonal
... selected element no.798
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9642984475 26.2398955485
2 1.3857311132 37.7076617330
3 1.3912605299 37.8581248158
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.122517693881804
@@ 1 2 -197.701085028203266
@@ 1 3 -197.695555611483599
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.2399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.1359 %
Double Excitation Contribution : 11.8641 %
||T1||/||T2|| : 2.7256
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 | | 0.933374 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 7 1 | 768 | 0.194339 |
| 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.228820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.187761
Printed all double excitations greater than 0.068889
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.7077 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.2351 %
Double Excitation Contribution : 81.7649 %
||T1||/||T2|| : 0.4722
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 7 | | 0.329937 |
| 2 2 | 1 1 | 11 | | -0.120945 |
| 3 3 | 1 1 | 13 | | -0.120945 |
| 5 5 | 1 1 | 15 | | -0.201821 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.465886 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.465886 |
| 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.606693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.085405
Printed all double excitations greater than 0.180848
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.8581 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1114 %
Double Excitation Contribution : 98.8886 %
||T1||/||T2|| : 0.1060
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 | | 0.073957 |
| 7 7 | 1 1 | 23 | | -0.073957 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.702958 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.702958 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9996
Printed all single excitations greater than 0.021084
Printed all double excitations greater than 0.198886
--------------------------
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. 13
Start vector guessed from diagonal
... selected element no. 11
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8763192349 23.8458593911
2 1.3570299539 36.9266634611
3 1.4279473911 38.8564250903
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.210496906515687
@@ 1 2 -197.729786187460604
@@ 1 3 -197.658868750323137
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.8459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7940 %
Double Excitation Contribution (+/-): 0.2255 % / 0.9805 %
||T1||/||T2|| : 9.0510
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 | | 0.986901 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.058971 |
| 1 5 5 1 | 2 1 1 2 | 18 7 | (-) 906 | -0.023361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.198790
Printed all double excitations greater than 0.021963
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.9267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2932 %
Double Excitation Contribution (+/-): 0.2721 % / 0.4348 %
||T1||/||T2|| : 11.8524
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 | | 0.618986 |
| 3 3 | 1 1 | 13 | | 0.618986 |
| 6 6 | 1 1 | 21 | | 0.313598 |
| 7 7 | 1 1 | 23 | | 0.313598 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 13 3 | (+) 381 | -0.028985 |
| 5 3 7 1 | 1 1 1 2 | 14 3 | (+) 584 | -0.028985 |
| 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | -0.037601 |
| 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | -0.037601 |
| 3 2 7 6 | 1 1 1 1 | 24 22 | (+) 1044 | -0.017520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.199292
Printed all double excitations greater than 0.016815
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.8564 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4872 %
Double Excitation Contribution (+/-): 0.6094 % / 0.9034 %
||T1||/||T2|| : 8.0686
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 | | 0.674244 |
| 3 3 | 1 1 | 13 | | -0.674244 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 13 3 | (+) 381 | -0.045448 |
| 5 3 7 1 | 1 1 1 2 | 14 3 | (+) 584 | 0.045448 |
| 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | -0.050714 |
| 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | 0.050714 |
| 3 2 7 6 | 1 1 1 1 | 24 22 | (-) 1044 | -0.026569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.198481
Printed all double excitations greater than 0.024599
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no.791
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1279743087 3.4823580836
2 1.4308163214 38.9344926542
3 1.5020309239 40.8723405666
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.958841832683362
@@ 2 2 -197.655999820050766
@@ 2 3 -197.584785217461274
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4824 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8652 %
Double Excitation Contribution : 5.1348 %
||T1||/||T2|| : 4.2983
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 | | 0.970864 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 4 1 1 2 | 8 7 | 787 | -0.047234 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.178486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.194798
Printed all double excitations greater than 0.045320
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 38.9345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.5515 %
Double Excitation Contribution : 13.4485 %
||T1||/||T2|| : 2.5369
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 | | 0.919244 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.271973 |
| 1 5 6 1 | 5 1 1 2 | 18 7 | 797 | 0.134741 |
| 5 1 2 5 | 5 2 1 1 | 9 18 | 997 | -0.113961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.186066
Printed all double excitations greater than 0.073344
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.8723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.3120 %
Double Excitation Contribution : 74.6880 %
||T1||/||T2|| : 0.5822
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 | | 0.363424 |
| 5 6 | 1 1 | 13 | | -0.170712 |
| 5 6 | 2 1 | 14 | | -0.278097 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.850960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.100622
Printed all double excitations greater than 0.172844
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0836267318 2.2755991305
2 1.4013321677 38.1321880208
3 1.4817905672 40.3215724423
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.003189409557223
@@ 2 2 -197.685483973711911
@@ 2 3 -197.605025574219013
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.2756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7081 %
Double Excitation Contribution (+/-): 0.2517 % / 1.0401 %
||T1||/||T2|| : 8.7412
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 | | 0.989236 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.027581 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.074423 |
| 1 1 6 5 | 2 3 1 1 | 15 19 | (-) 1022 | -0.023533 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.198704
Printed all double excitations greater than 0.022732
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 38.1322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4853 %
Double Excitation Contribution (+/-): 0.7129 % / 2.8018 %
||T1||/||T2|| : 5.2395
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 | | 0.949053 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.123243 |
| 1 5 6 1 | 5 1 1 2 | 18 7 | (+) 797 | 0.061437 |
| 1 5 6 1 | 5 1 1 2 | 18 7 | (-) 797 | -0.060611 |
| 5 1 2 5 | 5 2 1 1 | 9 18 | (-) 997 | 0.048433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.196454
Printed all double excitations greater than 0.037495
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.3216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 55.7766 %
Double Excitation Contribution (+/-): 0.5258 % / 43.6976 %
||T1||/||T2|| : 1.1231
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 | | -0.602380 |
| 5 6 | 1 1 | 13 | | 0.207996 |
| 5 6 | 2 1 | 14 | | 0.353398 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.653639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.149367
Printed all double excitations greater than 0.133001
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no.816
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1279743087 3.4823580836
2 1.4308163214 38.9344926542
3 1.5020309239 40.8723405666
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.958841832683362
@@ 3 2 -197.655999820050766
@@ 3 3 -197.584785217461274
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4824 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8652 %
Double Excitation Contribution : 5.1348 %
||T1||/||T2|| : 4.2983
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 | | 0.970864 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.178486 |
| 1 5 7 1 | 2 2 1 2 | 16 8 | 814 | -0.047234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.194798
Printed all double excitations greater than 0.045320
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 38.9345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.5515 %
Double Excitation Contribution : 13.4485 %
||T1||/||T2|| : 2.5369
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 | | 0.919244 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 3 1 2 | 5 9 | 822 | 0.134741 |
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.271973 |
| 1 1 7 5 | 1 3 1 1 | 15 19 | 1022 | -0.113961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.186066
Printed all double excitations greater than 0.073344
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.8723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.3120 %
Double Excitation Contribution : 74.6880 %
||T1||/||T2|| : 0.5822
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 | | 0.363424 |
| 5 7 | 1 1 | 14 | | -0.170712 |
| 5 7 | 2 1 | 15 | | -0.278097 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.850960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.100622
Printed all double excitations greater than 0.172844
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0836267318 2.2755991305
2 1.4013321677 38.1321880208
3 1.4817905672 40.3215724423
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.003189409557223
@@ 3 2 -197.685483973711911
@@ 3 3 -197.605025574219013
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.2756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7081 %
Double Excitation Contribution (+/-): 0.2517 % / 1.0401 %
||T1||/||T2|| : 8.7412
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 | | 0.989236 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.074423 |
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.027581 |
| 7 1 1 5 | 2 5 1 1 | 2 21 | (-) 1047 | -0.023533 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.198704
Printed all double excitations greater than 0.022732
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 38.1322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4853 %
Double Excitation Contribution (+/-): 0.7129 % / 2.8018 %
||T1||/||T2|| : 5.2395
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 | | 0.949053 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 3 1 2 | 5 9 | (+) 822 | 0.061437 |
| 8 5 2 1 | 1 3 1 2 | 5 9 | (-) 822 | -0.060611 |
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.123243 |
| 1 1 7 5 | 1 3 1 1 | 15 19 | (-) 1022 | 0.048433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.196454
Printed all double excitations greater than 0.037495
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.3216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 55.7766 %
Double Excitation Contribution (+/-): 0.5258 % / 43.6976 %
||T1||/||T2|| : 1.1231
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 | | -0.602380 |
| 5 7 | 1 1 | 14 | | 0.207996 |
| 5 7 | 2 1 | 15 | | 0.353398 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.653639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.149367
Printed all double excitations greater than 0.133001
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1272
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.271
Start vector guessed from diagonal
... selected element no.736
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.3912604212 37.8581218587
2 1.4675770305 39.9348024354
3 1.4737470954 40.1026984412
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.695555720155653
@@ 4 2 -197.619239110873423
@@ 4 3 -197.613069046004028
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 37.8581 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5590 %
Double Excitation Contribution : 99.4410 %
||T1||/||T2|| : 0.0750
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 | | 0.052453 |
| 7 6 | 1 1 | 8 | | 0.052454 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.997046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9998
Printed all single excitations greater than 0.014954
Printed all double excitations greater than 0.199440
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 39.9348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8106 %
Double Excitation Contribution : 6.1894 %
||T1||/||T2|| : 3.8932
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 | | -0.684253 |
| 3 2 | 1 1 | 3 | | 0.684208 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | -0.072820 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | 0.072823 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | 0.130087 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.130093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.193712
Printed all double excitations greater than 0.049757
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.1027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7290 %
Double Excitation Contribution : 8.2710 %
||T1||/||T2|| : 3.3302
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 | | 0.676737 |
| 3 2 | 1 1 | 3 | | 0.676510 |
+-----------------------------------------------------------------------------+
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.108641 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | -0.081382 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | -0.081402 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | 0.137559 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | 0.137591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.191550
Printed all double excitations greater than 0.057519
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2533
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.3912198062 37.8570166674
2 1.4279488263 38.8564641436
3 1.4667216566 39.9115265258
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.695596335188242
@@ 4 2 -197.658867315138423
@@ 4 3 -197.620094484839285
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 37.8570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.3965 %
Double Excitation Contribution (+/-): 0.0188 % / 97.5847 %
||T1||/||T2|| : 0.1567
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 | | -0.107741 |
| 7 6 | 1 1 | 8 | | 0.107741 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.987717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9994
Printed all single excitations greater than 0.030962
Printed all double excitations greater than 0.197589
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 38.8565 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4871 %
Double Excitation Contribution (+/-): 0.6095 % / 0.9034 %
||T1||/||T2|| : 8.0683
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 | | 0.674245 |
| 3 2 | 1 1 | 3 | | 0.674252 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | -0.045451 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | -0.045450 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.050715 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.050712 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.198481
Printed all double excitations greater than 0.024600
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.9115 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9604 %
Double Excitation Contribution (+/-): 1.1475 % / 1.8921 %
||T1||/||T2|| : 5.6479
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 | | -0.695711 |
| 3 2 | 1 1 | 3 | | 0.695674 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | -0.060130 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | 0.060128 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.052860 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | (+) 1043 | -0.035433 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | 0.037135 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | (+) 1093 | 0.035431 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.037134 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.066207 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | 0.066204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.196937
Printed all double excitations greater than 0.034869
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1468
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no.714
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5423086784 14.7569698084
2 1.1244565652 30.5980196236
3 1.3827937058 37.6277308127
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.544507463001310
@@ 5 2 -197.962359576183815
@@ 5 3 -197.704022435564696
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1074 %
Double Excitation Contribution : 2.8926 %
||T1||/||T2|| : 5.7940
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 | | 0.958327 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | 0.057161 |
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.087776 |
| 7 1 3 1 | 1 1 1 1 | 15 1 | 15 | 0.052220 |
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.038772 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.038772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.197086
Printed all double excitations greater than 0.034015
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.5980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.5159 %
Double Excitation Contribution : 12.4841 %
||T1||/||T2|| : 2.6477
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 1 | 1 | | 0.918719 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.277482 |
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | -0.102777 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | -0.102777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.187100
Printed all double excitations greater than 0.070666
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.6277 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7401 %
Double Excitation Contribution : 6.2599 %
||T1||/||T2|| : 3.8697
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 | | -0.684421 |
| 3 7 | 1 1 | 24 | | 0.684421 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 7 | 155 | -0.113856 |
| 5 1 1 1 | 1 2 2 2 | 7 7 | 157 | 0.113856 |
| 7 1 3 1 | 1 2 1 2 | 15 7 | 165 | 0.075816 |
| 1 1 5 1 | 1 2 1 2 | 17 7 | 167 | -0.075816 |
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | -0.061887 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.061887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.193639
Printed all double excitations greater than 0.050039
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2911
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1732830620 4.7152719780
2 1.0417970674 28.3487402711
3 1.2852678824 34.9739181613
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.913533079370808
@@ 5 2 -198.045019073957178
@@ 5 3 -197.801548258978727
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6202 %
Double Excitation Contribution (+/-): 0.0964 % / 0.2835 %
||T1||/||T2|| : 16.1948
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 | | 0.993118 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 7 | (-) 151 | 0.020623 |
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.014389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.199620
Printed all double excitations greater than 0.012326
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.3487 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7327 %
Double Excitation Contribution (+/-): 0.2186 % / 1.0487 %
||T1||/||T2|| : 8.8266
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 1 | 1 | | -0.982768 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | -0.062976 |
| 1 1 5 1 | 5 1 1 2 | 21 6 | (-) 146 | -0.023741 |
| 1 6 5 6 | 3 1 1 1 | 19 21 | (-) 519 | 0.024904 |
| 1 7 5 7 | 1 1 1 1 | 17 23 | (-) 567 | 0.024904 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.198729
Printed all double excitations greater than 0.022515
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.9739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7230 %
Double Excitation Contribution (+/-): 0.5235 % / 0.7535 %
||T1||/||T2|| : 8.7927
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 | | 0.669912 |
| 3 7 | 1 1 | 24 | | 0.669912 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 7 | (-) 155 | 0.044901 |
| 5 1 1 1 | 1 2 2 2 | 7 7 | (-) 157 | 0.044901 |
| 7 1 3 1 | 1 2 1 2 | 15 7 | (+) 165 | -0.024566 |
| 1 1 5 1 | 1 2 1 2 | 17 7 | (+) 167 | -0.024566 |
| 6 1 1 2 | 1 1 2 1 | 3 5 | (+) 679 | -0.037513 |
| 7 1 1 3 | 1 1 2 1 | 3 6 | (+) 1059 | -0.037513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9516
Printed all single excitations greater than 0.198719
Printed all double excitations greater than 0.022601
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no.146
Start vector guessed from diagonal
... selected element no. 6
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2196740336 5.9776345298
2 1.3982355534 38.0479248607
3 1.5323033583 41.6960954098
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.867142107781603
@@ 6 2 -197.688580587962718
@@ 6 3 -197.554512783069185
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9776 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4263 %
Double Excitation Contribution : 6.5737 %
||T1||/||T2|| : 3.7699
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 | | 0.963737 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.210484 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.055660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.193315
Printed all double excitations greater than 0.051279
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 38.0479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.1344 %
Double Excitation Contribution : 77.8656 %
||T1||/||T2|| : 0.5332
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 | | 0.390422 |
| 5 2 | 1 1 | 5 | | -0.175618 |
| 5 2 | 2 1 | 6 | | 0.174616 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.880041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.094094
Printed all double excitations greater than 0.176483
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.6961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0615 %
Double Excitation Contribution : 10.9385 %
||T1||/||T2|| : 2.8534
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 2 1 | 6 | | 0.934019 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.109691 |
| 5 1 1 2 | 3 2 1 1 | 3 6 | 128 | 0.200418 |
| 1 1 5 2 | 3 1 1 1 | 19 5 | 119 | -0.137774 |
| 1 1 5 2 | 4 1 1 1 | 20 5 | 120 | -0.072816 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.188745
Printed all double excitations greater than 0.066147
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 6
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1868372875 5.0841012156
2 1.3752866435 37.4234532549
3 1.4937560807 40.6471706282
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.899978853877400
@@ 6 2 -197.711529497908202
@@ 6 3 -197.593060060689311
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0841 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5042 %
Double Excitation Contribution (+/-): 0.2428 % / 1.2530 %
||T1||/||T2|| : 8.1150
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 | | 0.988441 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.086026 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.027926 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.198499
Printed all double excitations greater than 0.024461
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.4235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 52.8040 %
Double Excitation Contribution (+/-): 0.1302 % / 47.0657 %
||T1||/||T2|| : 1.0577
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 | | 0.629526 |
| 5 2 | 1 1 | 5 | | -0.198294 |
| 5 2 | 2 1 | 6 | | 0.272027 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.683741 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.145333
Printed all double excitations greater than 0.137399
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.6472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1484 %
Double Excitation Contribution (+/-): 0.3330 % / 1.5185 %
||T1||/||T2|| : 7.2807
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 | | 0.561164 |
| 5 2 | 2 1 | 6 | | 0.798692 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | -0.089826 |
| 5 1 1 2 | 3 2 1 1 | 3 6 | (+) 128 | 0.037998 |
| 5 1 1 2 | 3 2 1 1 | 3 6 | (-) 128 | 0.035522 |
| 1 1 5 2 | 4 1 1 1 | 20 5 | (-) 120 | -0.028851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.198140
Printed all double excitations greater than 0.027215
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no.147
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2196740336 5.9776345298
2 1.3982355534 38.0479248607
3 1.5323033583 41.6960954098
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.867142107781603
@@ 7 2 -197.688580587962747
@@ 7 3 -197.554512783069157
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9776 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4263 %
Double Excitation Contribution : 6.5737 %
||T1||/||T2|| : 3.7699
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 | | 0.963737 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.210484 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.055660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.193315
Printed all double excitations greater than 0.051279
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 38.0479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.1344 %
Double Excitation Contribution : 77.8656 %
||T1||/||T2|| : 0.5332
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 | | 0.390422 |
| 5 3 | 1 1 | 6 | | -0.175618 |
| 5 3 | 2 1 | 7 | | 0.174616 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.880041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.094094
Printed all double excitations greater than 0.176483
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.6961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0615 %
Double Excitation Contribution : 10.9385 %
||T1||/||T2|| : 2.8534
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 2 1 | 7 | | 0.934019 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 20 5 | 120 | -0.137774 |
| 1 4 5 2 | 5 1 1 1 | 21 5 | 121 | -0.072816 |
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.109691 |
| 5 1 1 3 | 4 1 1 1 | 4 6 | 129 | 0.200418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.188745
Printed all double excitations greater than 0.066147
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1868372875 5.0841012156
2 1.3752866435 37.4234532549
3 1.4937560807 40.6471706282
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.899978853877400
@@ 7 2 -197.711529497908202
@@ 7 3 -197.593060060689311
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0841 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5042 %
Double Excitation Contribution (+/-): 0.2428 % / 1.2530 %
||T1||/||T2|| : 8.1150
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 | | 0.988441 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.086026 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.027926 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.198499
Printed all double excitations greater than 0.024461
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.4235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 52.8040 %
Double Excitation Contribution (+/-): 0.1302 % / 47.0657 %
||T1||/||T2|| : 1.0577
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 | | 0.629526 |
| 5 3 | 1 1 | 6 | | -0.198294 |
| 5 3 | 2 1 | 7 | | 0.272027 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.683741 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.145333
Printed all double excitations greater than 0.137399
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.6472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1484 %
Double Excitation Contribution (+/-): 0.3330 % / 1.5185 %
||T1||/||T2|| : 7.2807
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 | | 0.561164 |
| 5 3 | 2 1 | 7 | | 0.798692 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 5 1 1 1 | 21 5 | (-) 121 | -0.028851 |
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | -0.089826 |
| 5 1 1 3 | 4 1 1 1 | 4 6 | (+) 129 | 0.037998 |
| 5 1 1 3 | 4 1 1 1 | 4 6 | (-) 129 | 0.035522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.198140
Printed all double excitations greater than 0.027215
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1272
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.376
Start vector guessed from diagonal
... selected element no.755
Start vector guessed from diagonal
... selected element no. 8
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.3761131633 37.4459440019
2 1.3827946923 37.6277576558
3 1.4955306274 40.6954584996
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.710702978141967
@@ 8 2 -197.704021449096018
@@ 8 3 -197.591285514014118
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 37.4459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1728 %
Double Excitation Contribution : 5.8272 %
||T1||/||T2|| : 4.0201
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | -0.685466 |
| 3 6 | 1 1 | 8 | | 0.685581 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | 0.073386 |
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.111785 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.111766 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.073399 |
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.055097 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.055107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.194085
Printed all double excitations greater than 0.048279
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.6278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7402 %
Double Excitation Contribution : 6.2598 %
||T1||/||T2|| : 3.8697
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 | | 0.684366 |
| 3 6 | 1 1 | 8 | | 0.684476 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | -0.075810 |
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.113862 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | 0.113846 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.075821 |
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.061883 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.061892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.193639
Printed all double excitations greater than 0.050039
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.6955 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9943 %
Double Excitation Contribution : 99.0057 %
||T1||/||T2|| : 0.1002
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 | | 0.051783 |
| 3 6 | 1 1 | 8 | | -0.060939 |
| 6 3 | 1 1 | 5 | | 0.044793 |
| 7 2 | 1 1 | 3 | | -0.038340 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.646441 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.756335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9999
Printed all single excitations greater than 0.019943
Printed all double excitations greater than 0.199003
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2533
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 8
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.3409507833 36.4891269701
2 1.3764787599 37.4558923913
3 1.4950291908 40.6818137152
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.745865358137166
@@ 8 2 -197.710337381545600
@@ 8 3 -197.591786950629114
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 36.4891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0983 %
Double Excitation Contribution (+/-): 0.7625 % / 1.1392 %
||T1||/||T2|| : 7.1822
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 | | 0.693458 |
| 3 6 | 1 1 | 8 | | 0.693427 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | -0.029951 |
| 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | -0.031112 |
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.051148 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.051149 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | -0.029947 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | -0.031108 |
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.046940 |
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.046944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.198089
Printed all double excitations greater than 0.027580
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.4559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4849 %
Double Excitation Contribution (+/-): 0.9750 % / 1.5401 %
||T1||/||T2|| : 6.2258
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 | | -0.697334 |
| 3 6 | 1 1 | 8 | | 0.697376 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | 0.035477 |
| 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | 0.037133 |
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.056710 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | -0.056710 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | -0.035475 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | -0.037130 |
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.052219 |
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | 0.052218 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.197469
Printed all double excitations greater than 0.031718
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.6818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.3549 %
Double Excitation Contribution (+/-): 0.0060 % / 96.6390 %
||T1||/||T2|| : 0.1863
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 | | -0.069555 |
| 3 6 | 1 1 | 8 | | -0.069550 |
| 6 3 | 1 1 | 5 | | -0.108615 |
| 7 2 | 1 1 | 3 | | -0.108623 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.695112 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.695050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9998
Printed all single excitations greater than 0.036633
Printed all double excitations greater than 0.196616
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 : -199.0868161414021813
Iter. 1: Coupled cluster CCSD energy : -199.0755106682962889
Iter. 2: Coupled cluster CCSD energy : -199.0848637870753066
Iter. 3: Coupled cluster CCSD energy : -199.0883029644705573
Iter. 4: Coupled cluster CCSD energy : -199.0887607264867256
Iter. 5: Coupled cluster CCSD energy : -199.0888552965307952
Iter. 6: Coupled cluster CCSD energy : -199.0888029988566643
Iter. 7: Coupled cluster CCSD energy : -199.0888146863072734
Iter. 8: Coupled cluster CCSD energy : -199.0888084238203248
Iter. 9: Coupled cluster CCSD energy : -199.0888073753798153
Iter. 10: Coupled cluster CCSD energy : -199.0888073062856449
Iter. 11: Coupled cluster CCSD energy : -199.0888070698090360
Iter. 12: Coupled cluster CCSD energy : -199.0888070936164524
Iter. 13: Coupled cluster CCSD energy : -199.0888070685319633
Iter. 14: Coupled cluster CCSD energy : -199.0888070742678053
CCSD energy converged to within 0.10D-07 is -199.088807074268
Final 2-norm of the CC vector function: 2.99500289D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.6669486384
Total RSTAR energy: -199.0868161414
Total CCSD energy: -199.0888070743
+--------------------------------------------+
! 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 0.3419452012 9.3048022480
2 0.3466520209 9.4328813289
3 0.7644407825 20.8014918379
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.746861873088648
@@ 1 2 -198.742155053328872
@@ 1 3 -198.324366291784287
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0513 %
Double Excitation Contribution : 99.9487 %
||T1||/||T2|| : 0.0227
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | -0.008002 |
| 3 3 | 1 1 | 13 | | 0.008002 |
| 6 6 | 1 1 | 21 | | 0.012547 |
| 6 6 | 2 1 | 22 | | 0.005210 |
| 7 7 | 1 1 | 23 | | -0.012547 |
| 7 7 | 2 1 | 24 | | -0.005210 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.587005 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.587005 |
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.380178 |
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.380178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.004530
Printed all double excitations greater than 0.199949
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1530 %
Double Excitation Contribution : 99.8470 %
||T1||/||T2|| : 0.0391
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 | | 0.008501 |
| 3 3 | 1 1 | 13 | | 0.008501 |
| 5 5 | 1 1 | 15 | | 0.031329 |
| 6 6 | 1 1 | 21 | | -0.012594 |
| 7 7 | 1 1 | 23 | | -0.012594 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.579021 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.579021 |
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | 0.391010 |
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.391010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.007822
Printed all double excitations greater than 0.199847
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.7725 %
Double Excitation Contribution : 71.2275 %
||T1||/||T2|| : 0.6356
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 7 | | 0.122651 |
| 5 5 | 1 1 | 15 | | 0.517492 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.756950 |
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.187564 |
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.187564 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.107280
Printed all double excitations greater than 0.168793
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3058
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8678189825 23.6145557585
2 1.3493803395 36.7185068635
3 1.4282681107 38.8651523158
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.220988091732778
@@ 1 2 -197.739426734769637
@@ 1 3 -197.660538963541285
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.6146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1414 %
Double Excitation Contribution (+/-): 0.1317 % / 1.7269 %
||T1||/||T2|| : 7.2666
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 | | 0.983429 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.094138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.198133
Printed all double excitations greater than 0.027266
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.7185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9657 %
Double Excitation Contribution (+/-): 0.1230 % / 0.9114 %
||T1||/||T2|| : 9.7818
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 | | 0.589738 |
| 3 3 | 1 1 | 13 | | 0.589738 |
| 6 6 | 1 1 | 21 | | 0.363138 |
| 7 7 | 1 1 | 23 | | 0.363138 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.038428 |
| 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | 0.038428 |
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | -0.029080 |
| 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | -0.035879 |
| 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | -0.035879 |
| 5 6 2 1 | 1 1 1 2 | 5 3 | (-) 1084 | 0.023394 |
| 5 7 3 1 | 1 1 1 2 | 6 3 | (-) 1279 | 0.023394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.198963
Printed all double excitations greater than 0.020340
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.8652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7710 %
Double Excitation Contribution (+/-): 0.1509 % / 1.0781 %
||T1||/||T2|| : 8.9648
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 | | 0.630061 |
| 3 3 | 1 1 | 13 | | -0.630061 |
| 6 6 | 1 1 | 21 | | 0.311031 |
| 7 7 | 1 1 | 23 | | -0.311031 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.041086 |
| 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | -0.041086 |
| 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | -0.043453 |
| 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | 0.043453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9973
Printed all single excitations greater than 0.198767
Printed all double excitations greater than 0.022172
*******************************************************************************
--------------------------
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 0.1196712145 3.2564193962
2 0.7738919467 21.0586710994
3 1.2272041371 33.3939232781
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.969135859784615
@@ 2 2 -198.314915127538995
@@ 2 3 -197.861602937190526
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2564 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1905 %
Double Excitation Contribution : 9.8095 %
||T1||/||T2|| : 3.0322
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 | | 0.946661 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.282866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.189937
Printed all double excitations greater than 0.062640
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.0587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.9317 %
Double Excitation Contribution : 91.0683 %
||T1||/||T2|| : 0.3132
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 | | 0.092721 |
| 5 6 | 1 1 | 13 | | -0.277848 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.919436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.059772
Printed all double excitations greater than 0.190859
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.3939 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9453 %
Double Excitation Contribution : 99.0547 %
||T1||/||T2|| : 0.0977
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 | | 0.066824 |
| 5 6 | 1 1 | 13 | | -0.045209 |
| 5 6 | 3 1 | 15 | | -0.042427 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.797761 |
| 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.562939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.019445
Printed all double excitations greater than 0.199052
*******************************************************************************
--------------------------
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 0.0805365084 2.1915098728
2 0.7080008285 19.2656825663
3 1.1730607261 31.9206061183
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.008270565874000
@@ 2 2 -198.380806245730241
@@ 2 3 -197.915746348212991
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0384 %
Double Excitation Contribution (+/-): 0.1320 % / 1.8296 %
||T1||/||T2|| : 7.0696
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 | | 0.985713 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.114424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.198029
Printed all double excitations greater than 0.028011
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2657 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.3286 %
Double Excitation Contribution (+/-): 1.4984 % / 79.1730 %
||T1||/||T2|| : 0.4895
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 | | -0.178548 |
| 5 6 | 1 1 | 13 | | 0.389183 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.862801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.087928
Printed all double excitations greater than 0.179635
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.9206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.6036 %
Double Excitation Contribution (+/-): 0.5208 % / 96.8756 %
||T1||/||T2|| : 0.1635
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 | | -0.096933 |
| 5 6 | 1 1 | 13 | | 0.077657 |
| 5 6 | 3 1 | 15 | | 0.085004 |
| 5 6 | 5 1 | 17 | | -0.040943 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | 0.872110 |
| 5 5 2 1 | 2 6 1 1 | 6 6 | (-) 766 | -0.422593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.032271
Printed all double excitations greater than 0.197379
*******************************************************************************
--------------------------
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 0.1196712145 3.2564193962
2 0.7738919467 21.0586710994
3 1.2272041371 33.3939232781
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.969135859784615
@@ 3 2 -198.314915127538995
@@ 3 3 -197.861602937190526
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2564 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1905 %
Double Excitation Contribution : 9.8095 %
||T1||/||T2|| : 3.0322
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 | | 0.946661 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.282866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.189937
Printed all double excitations greater than 0.062640
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.0587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.9317 %
Double Excitation Contribution : 91.0683 %
||T1||/||T2|| : 0.3132
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 | | 0.092721 |
| 5 7 | 1 1 | 14 | | -0.277848 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.919436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.059772
Printed all double excitations greater than 0.190859
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.3939 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9453 %
Double Excitation Contribution : 99.0547 %
||T1||/||T2|| : 0.0977
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 | | 0.066824 |
| 5 7 | 1 1 | 14 | | -0.045209 |
| 5 7 | 3 1 | 16 | | -0.042427 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.797761 |
| 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.562939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.019445
Printed all double excitations greater than 0.199052
*******************************************************************************
--------------------------
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 0.0805365084 2.1915098728
2 0.7080008285 19.2656825663
3 1.1730607261 31.9206061183
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.008270565874028
@@ 3 2 -198.380806245730213
@@ 3 3 -197.915746348212963
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0384 %
Double Excitation Contribution (+/-): 0.1320 % / 1.8296 %
||T1||/||T2|| : 7.0696
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 | | 0.985713 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.114424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.198029
Printed all double excitations greater than 0.028011
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2657 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.3286 %
Double Excitation Contribution (+/-): 1.4984 % / 79.1730 %
||T1||/||T2|| : 0.4895
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 | | -0.178548 |
| 5 7 | 1 1 | 14 | | 0.389183 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.862801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.087928
Printed all double excitations greater than 0.179635
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.9206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.6036 %
Double Excitation Contribution (+/-): 0.5208 % / 96.8756 %
||T1||/||T2|| : 0.1635
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 | | -0.096933 |
| 5 7 | 1 1 | 14 | | 0.077657 |
| 5 7 | 3 1 | 16 | | 0.085004 |
| 5 7 | 5 1 | 18 | | -0.040943 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | 0.872110 |
| 3 5 5 1 | 1 1 1 2 | 12 7 | (-) 791 | -0.422593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.032271
Printed all double excitations greater than 0.197379
*******************************************************************************
--------------------------
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 0.3419439733 9.3047688365
2 0.8534647131 23.2239562181
3 1.4823888765 40.3378532676
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.746863100940089
@@ 4 2 -198.235342361156540
@@ 4 3 -197.606418197745683
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0259 %
Double Excitation Contribution : 99.9741 %
||T1||/||T2|| : 0.0161
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 | | -0.005684 |
| 3 2 | 1 1 | 3 | | -0.005684 |
| 6 7 | 1 1 | 10 | | 0.008911 |
| 6 7 | 2 1 | 11 | | 0.003703 |
| 7 6 | 1 1 | 8 | | 0.008911 |
| 7 6 | 2 1 | 9 | | 0.003703 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.834292 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | -0.540335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.003218
Printed all double excitations greater than 0.199974
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.2240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1200 %
Double Excitation Contribution : 99.8800 %
||T1||/||T2|| : 0.0347
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 | | 0.019721 |
| 3 2 | 1 1 | 3 | | 0.019721 |
| 6 7 | 1 1 | 10 | | 0.013368 |
| 7 6 | 1 1 | 8 | | 0.013368 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.523496 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.819294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.006929
Printed all double excitations greater than 0.199880
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.3379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6915 %
Double Excitation Contribution : 4.3085 %
||T1||/||T2|| : 4.7128
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 | | -0.655411 |
| 3 2 | 1 1 | 3 | | 0.655411 |
| 6 7 | 1 1 | 10 | | -0.221105 |
| 7 6 | 1 1 | 8 | | 0.221105 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | 0.054578 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | -0.054578 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | 0.107340 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.107340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.195644
Printed all double excitations greater than 0.041514
*******************************************************************************
--------------------------
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
3 1.49957490D+00 8.24017969D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.37756170
2 1.43858257
3 1.49957490
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 0.08240180
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3342254908 9.0947382428
2 0.7700942924 20.9553316697
3 1.4282681110 38.8651523223
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.754581583473339
@@ 4 2 -198.318712781821120
@@ 4 3 -197.660538963302173
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1017 %
Double Excitation Contribution (+/-): 0.0372 % / 99.8612 %
||T1||/||T2|| : 0.0319
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 | | 0.009803 |
| 3 2 | 1 1 | 3 | | -0.009803 |
| 6 7 | 1 1 | 10 | | -0.018432 |
| 6 7 | 2 1 | 11 | | -0.007680 |
| 7 6 | 1 1 | 8 | | 0.018432 |
| 7 6 | 2 1 | 9 | | 0.007680 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.856751 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.502049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.006377
Printed all double excitations greater than 0.199898
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.9553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4171 %
Double Excitation Contribution (+/-): 0.0659 % / 99.5170 %
||T1||/||T2|| : 0.0647
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 | | -0.037298 |
| 3 2 | 1 1 | 3 | | 0.037298 |
| 6 7 | 1 1 | 10 | | -0.023835 |
| 7 6 | 1 1 | 8 | | 0.023835 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.483974 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.841656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.012916
Printed all double excitations greater than 0.199583
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.8652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7710 %
Double Excitation Contribution (+/-): 0.1509 % / 1.0781 %
||T1||/||T2|| : 8.9648
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 | | 0.630061 |
| 3 2 | 1 1 | 3 | | 0.630061 |
| 6 7 | 1 1 | 10 | | 0.311031 |
| 7 6 | 1 1 | 8 | | 0.311031 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | -0.041086 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | 0.041086 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.043453 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.043453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9973
Printed all single excitations greater than 0.198767
Printed all double excitations greater than 0.022172
*******************************************************************************
--------------------------
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 0.5426231752 14.7655277013
2 0.8295630400 22.5735586068
3 0.8643096896 23.5190630402
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.546183899077391
@@ 5 2 -198.259244034305851
@@ 5 3 -198.224497384665000
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0270 %
Double Excitation Contribution : 5.9730 %
||T1||/||T2|| : 3.9676
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 | | 0.940250 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | 0.086587 |
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.135134 |
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.092592 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.092592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.193935
Printed all double excitations greater than 0.048879
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.5736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1249 %
Double Excitation Contribution : 99.8751 %
||T1||/||T2|| : 0.0354
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | 0.020149 |
| 3 7 | 1 1 | 24 | | -0.020149 |
| 6 2 | 1 1 | 13 | | 0.013632 |
| 7 3 | 1 1 | 15 | | -0.013632 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.686880 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | -0.686880 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.007067
Printed all double excitations greater than 0.199875
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.5191 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.9476 %
Double Excitation Contribution : 93.0524 %
||T1||/||T2|| : 0.2732
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 1 | 1 | | -0.250747 |
| 5 1 | 1 2 | 7 | | -0.073483 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.650046 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.650046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.052717
Printed all double excitations greater than 0.192927
*******************************************************************************
--------------------------
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 0.1641229999 4.4660140067
2 0.3652808976 9.9397988494
3 1.0255549399 27.9067694985
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.924684074412994
@@ 5 2 -198.723526176659078
@@ 5 3 -198.063252134349938
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5844 %
Double Excitation Contribution (+/-): 0.0892 % / 0.3264 %
||T1||/||T2|| : 15.4799
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 | | 0.992768 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.013734 |
| 5 1 1 1 | 1 4 2 2 | 7 9 | (-) 207 | 0.013029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.199584
Printed all double excitations greater than 0.012893
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2988 %
Double Excitation Contribution (+/-): 0.0361 % / 99.6650 %
||T1||/||T2|| : 0.0547
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 | | -0.017558 |
| 3 7 | 1 1 | 24 | | -0.017558 |
| 5 1 | 1 1 | 1 | | -0.018375 |
| 5 1 | 1 2 | 7 | | -0.039204 |
| 6 2 | 1 1 | 13 | | 0.012980 |
| 7 3 | 1 1 | 15 | | 0.012980 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.702334 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.702334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.010933
Printed all double excitations greater than 0.199701
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.9068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0547 %
Double Excitation Contribution (+/-): 0.1102 % / 2.8351 %
||T1||/||T2|| : 5.7404
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 1 | 1 | | -0.974687 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | -0.140595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.197033
Printed all double excitations greater than 0.034324
*******************************************************************************
--------------------------
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 0.1930281349 5.2525627410
2 0.7007326536 19.0679054644
3 1.2139321964 33.0327754001
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.895778939408871
@@ 6 2 -198.388074420711717
@@ 6 3 -197.874874877902869
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.0792 %
Double Excitation Contribution : 16.9208 %
||T1||/||T2|| : 2.2158
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 | | 0.908834 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.387082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.182296
Printed all double excitations greater than 0.082270
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.0679 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.7894 %
Double Excitation Contribution : 83.2106 %
||T1||/||T2|| : 0.4492
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 | | 0.097062 |
| 5 2 | 1 1 | 5 | | -0.393713 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.882423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.081950
Printed all double excitations greater than 0.182440
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.0328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0968 %
Double Excitation Contribution : 98.9032 %
||T1||/||T2|| : 0.1053
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 | | -0.022063 |
| 1 6 | 2 1 | 15 | | 0.082855 |
| 5 2 | 1 1 | 5 | | -0.042284 |
| 5 2 | 3 1 | 7 | | -0.032023 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.683079 |
| 1 1 6 1 | 3 1 1 2 | 16 6 | 586 | 0.708557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.020946
Printed all double excitations greater than 0.198900
*******************************************************************************
--------------------------
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 0.1749315674 4.7601300919
2 0.6191645641 16.8483248421
3 1.2354970026 33.6195836291
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.913875506833563
@@ 6 2 -198.469642510197332
@@ 6 3 -197.853310071627504
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7601 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7259 %
Double Excitation Contribution (+/-): 0.1085 % / 3.1656 %
||T1||/||T2|| : 5.4354
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 | | 0.979524 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.163704 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.196699
Printed all double excitations greater than 0.036189
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.4556 %
Double Excitation Contribution (+/-): 1.1121 % / 65.4323 %
||T1||/||T2|| : 0.7091
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 | | 0.181781 |
| 5 2 | 1 1 | 5 | | -0.541342 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.784022 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.115682
Printed all double excitations greater than 0.163150
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.6196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.1124 %
Double Excitation Contribution (+/-): 0.5767 % / 95.3109 %
||T1||/||T2|| : 0.2071
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 | | -0.054900 |
| 1 6 | 2 1 | 15 | | 0.167608 |
| 5 2 | 1 1 | 5 | | -0.042267 |
| 5 2 | 3 1 | 7 | | -0.064463 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.645820 |
| 1 1 6 1 | 3 1 1 2 | 16 6 | (-) 586 | -0.717103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.040558
Printed all double excitations greater than 0.195844
*******************************************************************************
--------------------------
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 0.1930281349 5.2525627410
2 0.7007326536 19.0679054644
3 1.2139321964 33.0327754001
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.895778939408871
@@ 7 2 -198.388074420711746
@@ 7 3 -197.874874877902869
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.0792 %
Double Excitation Contribution : 16.9208 %
||T1||/||T2|| : 2.2158
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 | | 0.908834 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.387082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.182296
Printed all double excitations greater than 0.082270
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.0679 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.7894 %
Double Excitation Contribution : 83.2106 %
||T1||/||T2|| : 0.4492
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 | | 0.097062 |
| 5 3 | 1 1 | 6 | | -0.393713 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.882423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.081950
Printed all double excitations greater than 0.182440
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.0328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0968 %
Double Excitation Contribution : 98.9032 %
||T1||/||T2|| : 0.1053
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 | | -0.022063 |
| 1 7 | 2 1 | 16 | | 0.082855 |
| 5 3 | 1 1 | 6 | | -0.042284 |
| 5 3 | 3 1 | 8 | | -0.032023 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.683079 |
| 7 1 1 1 | 2 3 1 2 | 2 8 | 819 | 0.708557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.020946
Printed all double excitations greater than 0.198900
*******************************************************************************
--------------------------
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 0.1749315674 4.7601300919
2 0.6191645641 16.8483248421
3 1.2354970026 33.6195836291
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.913875506833563
@@ 7 2 -198.469642510197332
@@ 7 3 -197.853310071627504
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7601 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7259 %
Double Excitation Contribution (+/-): 0.1085 % / 3.1656 %
||T1||/||T2|| : 5.4354
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 | | 0.979524 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.163704 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.196699
Printed all double excitations greater than 0.036189
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.4556 %
Double Excitation Contribution (+/-): 1.1121 % / 65.4323 %
||T1||/||T2|| : 0.7091
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 | | 0.181781 |
| 5 3 | 1 1 | 6 | | -0.541342 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.784022 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.115682
Printed all double excitations greater than 0.163150
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.6196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.1124 %
Double Excitation Contribution (+/-): 0.5767 % / 95.3109 %
||T1||/||T2|| : 0.2071
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 | | -0.054900 |
| 1 7 | 2 1 | 16 | | 0.167608 |
| 5 3 | 1 1 | 6 | | -0.042267 |
| 5 3 | 3 1 | 8 | | -0.064463 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.645820 |
| 7 1 1 1 | 2 3 1 2 | 2 8 | (-) 819 | -0.717103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.040558
Printed all double excitations greater than 0.195844
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1272
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3613729598 9.8334584522
2 0.8295629885 22.5735572069
3 1.3972530971 38.0211908649
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.727434114468878
@@ 8 2 -198.259244085749714
@@ 8 3 -197.691553977125409
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0279 %
Double Excitation Contribution : 99.9721 %
||T1||/||T2|| : 0.0167
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | -0.008874 |
| 3 6 | 1 1 | 8 | | 0.008874 |
| 6 3 | 1 1 | 5 | | 0.006552 |
| 7 2 | 1 1 | 3 | | -0.006551 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.703476 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.703476 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.003340
Printed all double excitations greater than 0.199972
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.5736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1248 %
Double Excitation Contribution : 99.8752 %
||T1||/||T2|| : 0.0354
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | -0.020149 |
| 3 6 | 1 1 | 8 | | -0.020149 |
| 6 3 | 1 1 | 5 | | -0.013631 |
| 7 2 | 1 1 | 3 | | -0.013629 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.686879 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.686879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.007067
Printed all double excitations greater than 0.199875
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.0212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0679 %
Double Excitation Contribution : 3.9321 %
||T1||/||T2|| : 4.9428
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 | | -0.683990 |
| 3 6 | 1 1 | 8 | | 0.683878 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | 0.041858 |
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.095468 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.095481 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.041852 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.196028
Printed all double excitations greater than 0.039659
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2533
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3636282687 9.8948285301
2 0.7407963182 20.1580932350
3 1.3540742115 36.8462336189
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.725178805534000
@@ 8 2 -198.348010756101189
@@ 8 3 -197.734732862733239
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8948 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1104 %
Double Excitation Contribution (+/-): 0.0361 % / 99.8535 %
||T1||/||T2|| : 0.0332
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 | | 0.017592 |
| 3 6 | 1 1 | 8 | | 0.017592 |
| 6 3 | 1 1 | 5 | | -0.013014 |
| 7 2 | 1 1 | 3 | | -0.013014 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.703064 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.703064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.006644
Printed all double excitations greater than 0.199890
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1581 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4230 %
Double Excitation Contribution (+/-): 0.0673 % / 99.5098 %
||T1||/||T2|| : 0.0652
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 | | 0.036599 |
| 3 6 | 1 1 | 8 | | -0.036599 |
| 6 3 | 1 1 | 5 | | 0.025471 |
| 7 2 | 1 1 | 3 | | -0.025471 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.685604 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.685604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.013007
Printed all double excitations greater than 0.199577
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.8462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7984 %
Double Excitation Contribution (+/-): 0.2788 % / 0.9228 %
||T1||/||T2|| : 9.0678
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 | | 0.681705 |
| 3 6 | 1 1 | 8 | | 0.681705 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.044168 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.044169 |
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.028492 |
| 6 4 1 2 | 1 1 2 1 | 3 5 | (-) 354 | 0.023510 |
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.028492 |
| 7 1 1 2 | 1 2 2 1 | 3 6 | (-) 734 | 0.023510 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.198795
Printed all double excitations greater than 0.021923
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 : -199.0888070742678053
Iter. 1: Coupled cluster CC3 energy : -199.1000926528891171
Iter. 2: Coupled cluster CC3 energy : -199.0993295934904097
Iter. 3: Coupled cluster CC3 energy : -199.1007845569243671
Iter. 4: Coupled cluster CC3 energy : -199.1009203310468649
Iter. 5: Coupled cluster CC3 energy : -199.1008752940606144
Iter. 6: Coupled cluster CC3 energy : -199.1009016903993256
Iter. 7: Coupled cluster CC3 energy : -199.1008951598003591
Iter. 8: Coupled cluster CC3 energy : -199.1008970392369122
Iter. 9: Coupled cluster CC3 energy : -199.1008964752109591
Iter. 10: Coupled cluster CC3 energy : -199.1008962814673566
Iter. 11: Coupled cluster CC3 energy : -199.1008962452580988
Iter. 12: Coupled cluster CC3 energy : -199.1008962833578266
Iter. 13: Coupled cluster CC3 energy : -199.1008962680168963
Iter. 14: Coupled cluster CC3 energy : -199.1008962701370706
CC3 energy converged to within 0.10D-07 is -199.100896270137
Final 2-norm of the CC vector function: 1.60506030D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.6669486384
Total RSTAR energy: -199.0888070743
Total CC3 energy: -199.1008962701
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1541
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.764441
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2331073512 6.3431736969
2 0.2409632478 6.5569435163
3 0.6589478922 17.9308842689
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.867788918893552
@@ 1 2 -198.859933022338282
@@ 1 3 -198.441948377940122
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0402 %
Double Excitation Contribution : 99.9598 %
||T1||/||T2|| : 0.0201
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | -0.006661 |
| 3 3 | 1 1 | 13 | | 0.006661 |
| 6 6 | 1 1 | 21 | | 0.011081 |
| 6 6 | 2 1 | 22 | | 0.005238 |
| 7 7 | 1 1 | 23 | | -0.011081 |
| 7 7 | 2 1 | 24 | | -0.005238 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.604981 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.604981 |
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.351192 |
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.351192 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.004009
Printed all double excitations greater than 0.199960
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1195 %
Double Excitation Contribution : 99.8805 %
||T1||/||T2|| : 0.0346
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 | | 0.007282 |
| 3 3 | 1 1 | 13 | | 0.007282 |
| 5 5 | 1 1 | 15 | | 0.027531 |
| 6 6 | 1 1 | 21 | | -0.011162 |
| 7 7 | 1 1 | 23 | | -0.011162 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.589710 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.589710 |
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | 0.374712 |
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.374712 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.006915
Printed all double excitations greater than 0.199880
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.0308 %
Double Excitation Contribution : 85.9692 %
||T1||/||T2|| : 0.4040
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 7 | | 0.094371 |
| 5 5 | 1 1 | 15 | | 0.357710 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.214485 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.214485 |
| 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.656552 |
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.377968 |
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.377968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.074916
Printed all double excitations greater than 0.185439
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.658948
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.235451 6.406939
2 0.243181 6.617299
3 0.662380 18.024277
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.662380
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.235377 6.404933
2 0.243111 6.615379
3 0.662276 18.021447
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.662276
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.235379 6.404994
2 0.243113 6.615436
3 0.662279 18.021521
Converged root to diff. -0.000003 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -198.438617545605041
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0404 %
Double Excitation Contribution : 99.9596 %
||T1||/||T2|| : 0.0201
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | -0.006698 |
| 3 3 | 1 1 | 13 | | 0.006698 |
| 6 6 | 1 1 | 21 | | 0.011117 |
| 6 6 | 2 1 | 22 | | 0.005232 |
| 7 7 | 1 1 | 23 | | -0.011117 |
| 7 7 | 2 1 | 24 | | -0.005232 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.604184 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.604184 |
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.352542 |
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.352542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.004022
Printed all double excitations greater than 0.199960
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1197 %
Double Excitation Contribution : 99.8803 %
||T1||/||T2|| : 0.0346
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 | | 0.007317 |
| 3 3 | 1 1 | 13 | | 0.007317 |
| 5 5 | 1 1 | 15 | | 0.027517 |
| 6 6 | 1 1 | 21 | | -0.011196 |
| 7 7 | 1 1 | 23 | | -0.011196 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.589206 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.589206 |
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | 0.375509 |
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.375509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.006920
Printed all double excitations greater than 0.199880
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0215 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.4072 %
Double Excitation Contribution : 85.5928 %
||T1||/||T2|| : 0.4103
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 7 | | 0.095880 |
| 5 5 | 1 1 | 15 | | 0.362458 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.210434 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.210434 |
| 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.664441 |
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.370764 |
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.370764 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.075914
Printed all double excitations greater than 0.185033
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= 0.243113
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.243737 6.632431
2 0.251067 6.831887
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= 0.251067
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.243591 6.628439
2 0.250927 6.828080
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= 0.250927
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.243593 6.628508
2 0.250930 6.828147
Converged root to diff. -0.000002 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -198.849966487629843
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0414 %
Double Excitation Contribution : 99.9586 %
||T1||/||T2|| : 0.0203
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 | | -0.006830 |
| 3 3 | 1 1 | 13 | | 0.006830 |
| 6 6 | 1 1 | 21 | | 0.011245 |
| 6 6 | 2 1 | 22 | | 0.005211 |
| 7 7 | 1 1 | 23 | | -0.011245 |
| 7 7 | 2 1 | 24 | | -0.005211 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.601633 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.601633 |
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.356818 |
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.356818 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.004068
Printed all double excitations greater than 0.199959
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1205 %
Double Excitation Contribution : 99.8795 %
||T1||/||T2|| : 0.0347
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 | | 0.007435 |
| 3 3 | 1 1 | 13 | | 0.007435 |
| 5 5 | 1 1 | 15 | | 0.027510 |
| 6 6 | 1 1 | 21 | | -0.011308 |
| 7 7 | 1 1 | 23 | | -0.011308 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.587549 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.587549 |
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | 0.378109 |
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.378109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.006943
Printed all double excitations greater than 0.199879
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.243593
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.243728 6.632185
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.243728
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.243726 6.632119
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -198.857170387314312
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0414 %
Double Excitation Contribution : 99.9586 %
||T1||/||T2|| : 0.0203
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 | | -0.006829 |
| 3 3 | 1 1 | 13 | | 0.006829 |
| 6 6 | 1 1 | 21 | | 0.011245 |
| 6 6 | 2 1 | 22 | | 0.005212 |
| 7 7 | 1 1 | 23 | | -0.011245 |
| 7 7 | 2 1 | 24 | | -0.005212 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.601622 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.601622 |
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.356834 |
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.356834 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.004068
Printed all double excitations greater than 0.199959
--------------------------
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= 1.428268
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8663599013 23.5748521378
2 1.3424914227 36.5310499009
3 1.4113953327 38.4060206704
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.234536368857135
@@ 1 2 -197.758404847466892
@@ 1 3 -197.689500937431887
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.5749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6716 %
Double Excitation Contribution (+/-): 0.1323 % / 2.1961 %
||T1||/||T2|| : 6.4767
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 | | 0.981131 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.112371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.197658
Printed all double excitations greater than 0.030518
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.5310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7293 %
Double Excitation Contribution (+/-): 0.1677 % / 2.1030 %
||T1||/||T2|| : 6.5605
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 | | 0.586513 |
| 3 3 | 1 1 | 13 | | 0.586513 |
| 6 6 | 1 1 | 21 | | 0.361463 |
| 7 7 | 1 1 | 23 | | 0.361463 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.059076 |
| 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | 0.059076 |
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | -0.076690 |
| 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | -0.044588 |
| 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | -0.044588 |
| 5 6 2 1 | 1 1 1 2 | 5 3 | (-) 1084 | 0.033345 |
| 5 7 3 1 | 1 1 1 2 | 6 3 | (-) 1279 | 0.033345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.197716
Printed all double excitations greater than 0.030138
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.4060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.2301 %
Double Excitation Contribution (+/-): 1.8274 % / 72.9425 %
||T1||/||T2|| : 0.5809
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | -0.125311 |
| 1 1 | 2 2 | 7 | | -0.237919 |
| 2 2 | 1 1 | 11 | | -0.158503 |
| 3 3 | 1 1 | 13 | | -0.158503 |
| 5 5 | 1 1 | 15 | | 0.335794 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | -0.820826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.100459
Printed all double excitations greater than 0.172939
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= 1.411395
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.866390 23.575672
2 1.342526 36.531990
3 1.411835 38.417977
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= 1.411835
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.866390 23.575660
2 1.342526 36.531978
3 1.411824 38.417697
Converged root to diff. 0.000010 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -197.689071836711094
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.5757 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6733 %
Double Excitation Contribution (+/-): 0.1323 % / 2.1943 %
||T1||/||T2|| : 6.4792
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 | | 0.981140 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.112298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.197660
Printed all double excitations greater than 0.030507
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.5320 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7386 %
Double Excitation Contribution (+/-): 0.1674 % / 2.0940 %
||T1||/||T2|| : 6.5742
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 | | 0.586569 |
| 3 3 | 1 1 | 13 | | 0.586569 |
| 6 6 | 1 1 | 21 | | 0.361431 |
| 7 7 | 1 1 | 23 | | 0.361431 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.059004 |
| 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | 0.059004 |
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | -0.076290 |
| 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | -0.044561 |
| 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | -0.044561 |
| 5 6 2 1 | 1 1 1 2 | 5 3 | (-) 1084 | 0.033306 |
| 5 7 3 1 | 1 1 1 2 | 6 3 | (-) 1279 | 0.033306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.197726
Printed all double excitations greater than 0.030076
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.4177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.1679 %
Double Excitation Contribution (+/-): 1.8273 % / 73.0048 %
||T1||/||T2|| : 0.5799
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | -0.125492 |
| 1 1 | 2 2 | 7 | | -0.238213 |
| 2 2 | 1 1 | 11 | | -0.157531 |
| 3 3 | 1 1 | 13 | | -0.157531 |
| 5 5 | 1 1 | 15 | | 0.335767 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | -0.821065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9534
Printed all single excitations greater than 0.100335
Printed all double excitations greater than 0.173011
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= 1.342526
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.866552 23.580091
2 1.342688 36.536413
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= 1.342688
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.866552 23.580089
2 1.342688 36.536410
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -197.758207880089628
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.5801 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6815 %
Double Excitation Contribution (+/-): 0.1322 % / 2.1862 %
||T1||/||T2|| : 6.4909
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 | | 0.981178 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.112028 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.197668
Printed all double excitations greater than 0.030453
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.5364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7834 %
Double Excitation Contribution (+/-): 0.1655 % / 2.0511 %
||T1||/||T2|| : 6.6418
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 | | 0.586661 |
| 3 3 | 1 1 | 13 | | 0.586661 |
| 6 6 | 1 1 | 21 | | 0.361563 |
| 7 7 | 1 1 | 23 | | 0.361563 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.058569 |
| 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | 0.058569 |
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | -0.074643 |
| 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | -0.044318 |
| 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | -0.044318 |
| 5 6 2 1 | 1 1 1 2 | 5 3 | (-) 1084 | 0.033107 |
| 5 7 3 1 | 1 1 1 2 | 6 3 | (-) 1279 | 0.033107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.197771
Printed all double excitations greater than 0.029777
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.866552
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.867520 23.606426
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.867520
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.867520 23.606414
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -198.233376485634636
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.6064 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7305 %
Double Excitation Contribution (+/-): 0.1319 % / 2.1376 %
||T1||/||T2|| : 6.5622
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 | | 0.981408 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.110315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.197717
Printed all double excitations greater than 0.030130
*******************************************************************************
--------------------------
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= 1.227204
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1130833521 3.0771545407
2 0.6534326136 17.7808059033
3 1.1047127778 30.0607638371
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.987812918076315
@@ 2 2 -198.447463656561808
@@ 2 3 -197.996183492383381
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.1324 %
Double Excitation Contribution : 13.8676 %
||T1||/||T2|| : 2.4922
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 | | 0.925090 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.345830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.185615
Printed all double excitations greater than 0.074479
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7808 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.8603 %
Double Excitation Contribution : 89.1397 %
||T1||/||T2|| : 0.3490
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 | | 0.082806 |
| 5 6 | 1 1 | 13 | | -0.316166 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.914980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.065910
Printed all double excitations greater than 0.188828
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.0608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7277 %
Double Excitation Contribution : 99.2723 %
||T1||/||T2|| : 0.0856
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 | | 0.054182 |
| 5 6 | 1 1 | 13 | | -0.045676 |
| 5 6 | 3 1 | 15 | | -0.036054 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.815493 |
| 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.541898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.017061
Printed all double excitations greater than 0.199271
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= 1.104713
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.113466 3.087558
2 0.657369 17.887926
3 1.107759 30.143651
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= 1.107759
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.113457 3.087318
2 0.657275 17.885359
3 1.107685 30.141647
Converged root to diff. 0.000074 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -197.993211100753257
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.2734 %
Double Excitation Contribution : 13.7266 %
||T1||/||T2|| : 2.5070
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 | | 0.925852 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.343853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.185767
Printed all double excitations greater than 0.074099
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8854 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.8322 %
Double Excitation Contribution : 89.1678 %
||T1||/||T2|| : 0.3485
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 | | 0.083113 |
| 5 6 | 1 1 | 13 | | -0.315548 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.914770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.065825
Printed all double excitations greater than 0.188857
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.1416 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7342 %
Double Excitation Contribution : 99.2658 %
||T1||/||T2|| : 0.0860
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 | | 0.054546 |
| 5 6 | 1 1 | 13 | | -0.045951 |
| 5 6 | 3 1 | 15 | | -0.036165 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.814648 |
| 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.542881 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.017137
Printed all double excitations greater than 0.199264
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.657275
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.114740 3.122234
2 0.669581 18.220219
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.669581
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.114706 3.121317
2 0.669285 18.212171
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.669285
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.114707 3.121337
2 0.669292 18.212371
Converged root to diff. -0.000007 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.431603937266374
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.7062 %
Double Excitation Contribution : 13.2938 %
||T1||/||T2|| : 2.5539
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 | | 0.928182 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.337709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.186232
Printed all double excitations greater than 0.072921
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.7245 %
Double Excitation Contribution : 89.2755 %
||T1||/||T2|| : 0.3466
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 | | 0.084098 |
| 5 6 | 1 1 | 13 | | -0.313283 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.914295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.065496
Printed all double excitations greater than 0.188971
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.114707
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.116056 3.158039
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.116056
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.116053 3.157961
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -198.984843325625349
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.1200 %
Double Excitation Contribution : 12.8800 %
||T1||/||T2|| : 2.6008
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 | | 0.930405 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.331731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.186676
Printed all double excitations greater than 0.071777
*******************************************************************************
--------------------------
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= 1.173061
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0783920062 2.1331549993
2 0.5835605448 15.8794901944
3 1.0434554361 28.3938667766
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.022504263950566
@@ 2 2 -198.517335725335244
@@ 2 3 -198.057440834076061
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2758 %
Double Excitation Contribution (+/-): 0.1295 % / 2.5947 %
||T1||/||T2|| : 5.9756
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 | | 0.981870 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.142490 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.197257
Printed all double excitations greater than 0.033010
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.8304 %
Double Excitation Contribution (+/-): 1.3704 % / 76.7991 %
||T1||/||T2|| : 0.5285
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 | | -0.154695 |
| 5 6 | 1 1 | 13 | | 0.435687 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.856430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.093446
Printed all double excitations greater than 0.176827
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.3939 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9913 %
Double Excitation Contribution (+/-): 0.4577 % / 97.5510 %
||T1||/||T2|| : 0.1425
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 | | -0.070172 |
| 5 6 | 1 1 | 13 | | 0.077617 |
| 5 6 | 2 1 | 14 | | 0.033511 |
| 5 6 | 3 1 | 15 | | 0.073340 |
| 5 6 | 5 1 | 17 | | -0.037478 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | 0.910679 |
| 5 5 2 1 | 2 6 1 1 | 6 6 | (-) 766 | -0.347824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.028223
Printed all double excitations greater than 0.197999
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= 1.043455
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.078671 2.140749
2 0.587817 15.995325
3 1.047149 28.494365
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= 1.047149
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.078664 2.140558
2 0.587700 15.992122
3 1.047046 28.491578
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= 1.047046
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.078664 2.140561
2 0.587703 15.992207
3 1.047049 28.491654
Converged root to diff. -0.000003 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -198.053847236799243
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3048 %
Double Excitation Contribution (+/-): 0.1294 % / 2.5657 %
||T1||/||T2|| : 6.0086
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 | | 0.982019 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.141538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.197286
Printed all double excitations greater than 0.032834
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9922 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.8422 %
Double Excitation Contribution (+/-): 1.3766 % / 76.7812 %
||T1||/||T2|| : 0.5286
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 | | -0.155487 |
| 5 6 | 1 1 | 13 | | 0.435329 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.855967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.093471
Printed all double excitations greater than 0.176814
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.4917 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0090 %
Double Excitation Contribution (+/-): 0.4610 % / 97.5300 %
||T1||/||T2|| : 0.1432
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 | | -0.071201 |
| 5 6 | 1 1 | 13 | | 0.078064 |
| 5 6 | 2 1 | 14 | | 0.032390 |
| 5 6 | 3 1 | 15 | | 0.073554 |
| 5 6 | 5 1 | 17 | | -0.037532 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | 0.908961 |
| 5 5 2 1 | 2 6 1 1 | 6 6 | (-) 766 | -0.351605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.028348
Printed all double excitations greater than 0.197981
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.587703
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.079574 2.165331
2 0.600512 16.340764
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.600512
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.079554 2.164761
2 0.600195 16.332142
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.600195
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.079554 2.164769
2 0.600203 16.332348
Converged root to diff. -0.000008 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.500693512905713
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3901 %
Double Excitation Contribution (+/-): 0.1294 % / 2.4805 %
||T1||/||T2|| : 6.1086
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 | | 0.982455 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.138708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.197373
Printed all double excitations greater than 0.032311
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.8203 %
Double Excitation Contribution (+/-): 1.3942 % / 76.7855 %
||T1||/||T2|| : 0.5283
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 | | -0.157916 |
| 5 6 | 1 1 | 13 | | 0.433568 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.854956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.093424
Printed all double excitations greater than 0.176839
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.079554
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.080452 2.189212
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.080452
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.080452 2.189210
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -199.020444295360647
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4650 %
Double Excitation Contribution (+/-): 0.1293 % / 2.4057 %
||T1||/||T2|| : 6.2006
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 | | 0.982840 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.136170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.197449
Printed all double excitations greater than 0.031843
*******************************************************************************
--------------------------
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= 1.227204
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1130833521 3.0771545407
2 0.6534326136 17.7808059033
3 1.1047127778 30.0607638371
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.987812918076315
@@ 3 2 -198.447463656561808
@@ 3 3 -197.996183492383381
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.1324 %
Double Excitation Contribution : 13.8676 %
||T1||/||T2|| : 2.4922
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 | | 0.925090 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.345830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.185615
Printed all double excitations greater than 0.074479
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7808 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.8603 %
Double Excitation Contribution : 89.1397 %
||T1||/||T2|| : 0.3490
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 | | 0.082806 |
| 5 7 | 1 1 | 14 | | -0.316166 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.914980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.065910
Printed all double excitations greater than 0.188828
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.0608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7277 %
Double Excitation Contribution : 99.2723 %
||T1||/||T2|| : 0.0856
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 | | 0.054182 |
| 5 7 | 1 1 | 14 | | -0.045676 |
| 5 7 | 3 1 | 16 | | -0.036054 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.815493 |
| 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.541898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.017061
Printed all double excitations greater than 0.199271
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= 1.104713
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.113466 3.087558
2 0.657369 17.887926
3 1.107759 30.143651
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= 1.107759
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.113457 3.087318
2 0.657275 17.885359
3 1.107685 30.141647
Converged root to diff. 0.000074 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -197.993211100753257
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.2734 %
Double Excitation Contribution : 13.7266 %
||T1||/||T2|| : 2.5070
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 | | 0.925852 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.343853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.185767
Printed all double excitations greater than 0.074099
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8854 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.8322 %
Double Excitation Contribution : 89.1678 %
||T1||/||T2|| : 0.3485
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 | | 0.083113 |
| 5 7 | 1 1 | 14 | | -0.315548 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.914770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.065825
Printed all double excitations greater than 0.188857
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.1416 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7342 %
Double Excitation Contribution : 99.2658 %
||T1||/||T2|| : 0.0860
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 | | 0.054546 |
| 5 7 | 1 1 | 14 | | -0.045951 |
| 5 7 | 3 1 | 16 | | -0.036165 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.814648 |
| 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.542881 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.017137
Printed all double excitations greater than 0.199264
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.657275
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.114740 3.122234
2 0.669581 18.220219
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.669581
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.114706 3.121317
2 0.669285 18.212171
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.669285
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.114707 3.121337
2 0.669292 18.212371
Converged root to diff. -0.000007 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.431603937266374
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.7062 %
Double Excitation Contribution : 13.2938 %
||T1||/||T2|| : 2.5539
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 | | 0.928182 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.337709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.186232
Printed all double excitations greater than 0.072921
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.7245 %
Double Excitation Contribution : 89.2755 %
||T1||/||T2|| : 0.3466
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 | | 0.084098 |
| 5 7 | 1 1 | 14 | | -0.313283 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.914295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.065496
Printed all double excitations greater than 0.188971
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.114707
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.116056 3.158039
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.116056
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.116053 3.157961
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -198.984843325625349
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.1200 %
Double Excitation Contribution : 12.8800 %
||T1||/||T2|| : 2.6008
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 | | 0.930405 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.331731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.186676
Printed all double excitations greater than 0.071777
*******************************************************************************
--------------------------
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= 1.173061
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0783920062 2.1331549993
2 0.5835605448 15.8794901944
3 1.0434554361 28.3938667766
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.022504263950566
@@ 3 2 -198.517335725335244
@@ 3 3 -198.057440834076061
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2758 %
Double Excitation Contribution (+/-): 0.1295 % / 2.5947 %
||T1||/||T2|| : 5.9756
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 | | 0.981870 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.142490 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.197257
Printed all double excitations greater than 0.033010
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.8304 %
Double Excitation Contribution (+/-): 1.3704 % / 76.7991 %
||T1||/||T2|| : 0.5285
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 | | -0.154695 |
| 5 7 | 1 1 | 14 | | 0.435687 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.856430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.093446
Printed all double excitations greater than 0.176827
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.3939 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9913 %
Double Excitation Contribution (+/-): 0.4577 % / 97.5510 %
||T1||/||T2|| : 0.1425
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 | | -0.070172 |
| 5 7 | 1 1 | 14 | | 0.077617 |
| 5 7 | 2 1 | 15 | | 0.033511 |
| 5 7 | 3 1 | 16 | | 0.073340 |
| 5 7 | 5 1 | 18 | | -0.037478 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | 0.910679 |
| 3 5 5 1 | 1 1 1 2 | 12 7 | (-) 791 | -0.347824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.028223
Printed all double excitations greater than 0.197999
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= 1.043455
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.078671 2.140749
2 0.587817 15.995325
3 1.047149 28.494365
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= 1.047149
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.078664 2.140558
2 0.587700 15.992122
3 1.047046 28.491578
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= 1.047046
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.078664 2.140561
2 0.587703 15.992207
3 1.047049 28.491654
Converged root to diff. -0.000003 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -198.053847236799243
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3048 %
Double Excitation Contribution (+/-): 0.1294 % / 2.5657 %
||T1||/||T2|| : 6.0086
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 | | 0.982019 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.141538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.197286
Printed all double excitations greater than 0.032834
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9922 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.8422 %
Double Excitation Contribution (+/-): 1.3766 % / 76.7812 %
||T1||/||T2|| : 0.5286
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 | | -0.155487 |
| 5 7 | 1 1 | 14 | | 0.435329 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.855967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.093471
Printed all double excitations greater than 0.176814
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.4917 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0090 %
Double Excitation Contribution (+/-): 0.4610 % / 97.5300 %
||T1||/||T2|| : 0.1432
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 | | -0.071201 |
| 5 7 | 1 1 | 14 | | 0.078064 |
| 5 7 | 2 1 | 15 | | 0.032390 |
| 5 7 | 3 1 | 16 | | 0.073554 |
| 5 7 | 5 1 | 18 | | -0.037532 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | 0.908961 |
| 3 5 5 1 | 1 1 1 2 | 12 7 | (-) 791 | -0.351605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.028348
Printed all double excitations greater than 0.197981
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.587703
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.079574 2.165331
2 0.600512 16.340764
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.600512
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.079554 2.164761
2 0.600195 16.332142
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.600195
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.079554 2.164769
2 0.600203 16.332348
Converged root to diff. -0.000008 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.500693512905684
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3901 %
Double Excitation Contribution (+/-): 0.1294 % / 2.4805 %
||T1||/||T2|| : 6.1086
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 | | 0.982455 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.138708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.197373
Printed all double excitations greater than 0.032311
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.8203 %
Double Excitation Contribution (+/-): 1.3942 % / 76.7855 %
||T1||/||T2|| : 0.5283
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 | | -0.157916 |
| 5 7 | 1 1 | 14 | | 0.433568 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.854956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.093424
Printed all double excitations greater than 0.176839
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.079554
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.080452 2.189212
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.080452
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.080452 2.189210
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -199.020444295360647
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4650 %
Double Excitation Contribution (+/-): 0.1293 % / 2.4057 %
||T1||/||T2|| : 6.2006
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 | | 0.982840 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.136170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.197449
Printed all double excitations greater than 0.031843
*******************************************************************************
--------------------------
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= 1.482389
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2134841965 5.8092004944
2 0.6071942183 16.5225951631
3 1.4754849333 40.1499874158
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.887412073612921
@@ 4 2 -198.493702051878302
@@ 4 3 -197.625411336844735
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0191 %
Double Excitation Contribution : 99.9809 %
||T1||/||T2|| : 0.0138
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 | | -0.004487 |
| 3 2 | 1 1 | 3 | | -0.004487 |
| 6 7 | 1 1 | 10 | | 0.007635 |
| 6 7 | 2 1 | 11 | | 0.003771 |
| 7 6 | 1 1 | 8 | | 0.007635 |
| 7 6 | 2 1 | 9 | | 0.003771 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.871281 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | -0.478850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.002765
Printed all double excitations greater than 0.199981
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5226 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0376 %
Double Excitation Contribution : 99.9624 %
||T1||/||T2|| : 0.0194
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 | | 0.011078 |
| 2 3 | 2 1 | 6 | | 0.004485 |
| 3 2 | 1 1 | 3 | | 0.011078 |
| 3 2 | 2 1 | 4 | | 0.004485 |
| 6 7 | 1 1 | 10 | | 0.006262 |
| 7 6 | 1 1 | 8 | | 0.006262 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.474130 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.866865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.003880
Printed all double excitations greater than 0.199962
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.1500 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7603 %
Double Excitation Contribution : 7.2397 %
||T1||/||T2|| : 3.5795
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 | | -0.648937 |
| 3 2 | 1 1 | 3 | | 0.648937 |
| 6 7 | 1 1 | 10 | | -0.206583 |
| 7 6 | 1 1 | 8 | | 0.206583 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | 0.076021 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | -0.076021 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | 0.148028 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.148028 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.192624
Printed all double excitations greater than 0.053813
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= 1.475485
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.213712 5.815410
2 0.607827 16.539811
3 1.475498 40.150331
Converged root to diff. -0.000013 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -197.625398723654399
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0191 %
Double Excitation Contribution : 99.9809 %
||T1||/||T2|| : 0.0138
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 | | -0.004489 |
| 3 2 | 1 1 | 3 | | -0.004489 |
| 6 7 | 1 1 | 10 | | 0.007639 |
| 6 7 | 2 1 | 11 | | 0.003770 |
| 7 6 | 1 1 | 8 | | 0.007639 |
| 7 6 | 2 1 | 9 | | 0.003770 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.871122 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | -0.479136 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.002766
Printed all double excitations greater than 0.199981
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0378 %
Double Excitation Contribution : 99.9622 %
||T1||/||T2|| : 0.0194
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 | | 0.011102 |
| 2 3 | 2 1 | 6 | | 0.004485 |
| 3 2 | 1 1 | 3 | | 0.011102 |
| 3 2 | 2 1 | 4 | | 0.004485 |
| 6 7 | 1 1 | 10 | | 0.006279 |
| 7 6 | 1 1 | 8 | | 0.006279 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.474390 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.866683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.003888
Printed all double excitations greater than 0.199962
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.1503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7645 %
Double Excitation Contribution : 7.2355 %
||T1||/||T2|| : 3.5806
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 | | -0.648964 |
| 3 2 | 1 1 | 3 | | 0.648964 |
| 6 7 | 1 1 | 10 | | -0.206549 |
| 7 6 | 1 1 | 8 | | 0.206549 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | 0.076018 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | -0.076018 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | 0.147971 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.147971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.192629
Printed all double excitations greater than 0.053798
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.607827
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.236548 6.436799
2 0.666361 18.132614
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.666361
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.235289 6.402552
2 0.663375 18.051360
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.663375
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.235354 6.404321
2 0.663530 18.055572
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.663530
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.235351 6.404229
2 0.663522 18.055353
Converged root to diff. 0.000008 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.437374233891234
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4042 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0204 %
Double Excitation Contribution : 99.9796 %
||T1||/||T2|| : 0.0143
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 | | -0.004760 |
| 3 2 | 1 1 | 3 | | -0.004760 |
| 6 7 | 1 1 | 10 | | 0.007897 |
| 6 7 | 2 1 | 11 | | 0.003718 |
| 7 6 | 1 1 | 8 | | 0.007897 |
| 7 6 | 2 1 | 9 | | 0.003718 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.858676 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | -0.500931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.002858
Printed all double excitations greater than 0.199980
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.0554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0511 %
Double Excitation Contribution : 99.9489 %
||T1||/||T2|| : 0.0226
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 | | 0.012923 |
| 2 3 | 2 1 | 6 | | 0.004556 |
| 3 2 | 1 1 | 3 | | 0.012923 |
| 3 2 | 2 1 | 4 | | 0.004556 |
| 6 7 | 1 1 | 10 | | 0.007814 |
| 7 6 | 1 1 | 8 | | 0.007814 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.493685 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.852098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.004522
Printed all double excitations greater than 0.199949
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.235351
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.243879 6.636280
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.243879
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.243723 6.632045
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.243723
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.243726 6.632122
Converged root to diff. -0.000003 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -198.857170247792681
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0209 %
Double Excitation Contribution : 99.9791 %
||T1||/||T2|| : 0.0145
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 | | -0.004855 |
| 3 2 | 1 1 | 3 | | -0.004855 |
| 6 7 | 1 1 | 10 | | 0.007992 |
| 6 7 | 2 1 | 11 | | 0.003703 |
| 7 6 | 1 1 | 8 | | 0.007992 |
| 7 6 | 2 1 | 9 | | 0.003703 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.854969 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | -0.507183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.002891
Printed all double excitations greater than 0.199979
*******************************************************************************
--------------------------
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= 1.428268
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2003516693 5.4518462505
2 0.5266510975 14.3309053579
3 1.4206605893 38.6581411285
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.900544600836071
@@ 4 2 -198.574245172665144
@@ 4 3 -197.680235680797239
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4518 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0742 %
Double Excitation Contribution (+/-): 0.0405 % / 99.8853 %
||T1||/||T2|| : 0.0273
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 | | 0.007409 |
| 3 2 | 1 1 | 3 | | -0.007409 |
| 6 7 | 1 1 | 10 | | -0.015688 |
| 6 7 | 2 1 | 11 | | -0.007901 |
| 7 6 | 1 1 | 8 | | 0.015688 |
| 7 6 | 2 1 | 9 | | 0.007901 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.909473 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.399663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.005449
Printed all double excitations greater than 0.199926
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1315 %
Double Excitation Contribution (+/-): 0.0625 % / 99.8060 %
||T1||/||T2|| : 0.0363
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.021509 |
| 2 3 | 2 1 | 6 | | -0.009009 |
| 3 2 | 1 1 | 3 | | 0.021509 |
| 3 2 | 2 1 | 4 | | 0.009009 |
| 6 7 | 1 1 | 10 | | -0.009828 |
| 7 6 | 1 1 | 8 | | 0.009828 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.394401 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.905736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.007252
Printed all double excitations greater than 0.199868
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.6581 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8920 %
Double Excitation Contribution (+/-): 0.2364 % / 1.8716 %
||T1||/||T2|| : 6.8146
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 | | 0.628148 |
| 3 2 | 1 1 | 3 | | 0.628148 |
| 6 7 | 1 1 | 10 | | 0.307816 |
| 7 6 | 1 1 | 8 | | 0.307816 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | -0.060768 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | 0.060768 |
| 8 6 2 1 | 1 1 1 2 | 5 3 | (-) 668 | -0.029555 |
| 7 5 1 2 | 1 2 2 1 | 3 6 | (-) 723 | 0.029555 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.057146 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.057146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9971
Printed all single excitations greater than 0.197881
Printed all double excitations greater than 0.029038
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= 1.420661
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.200636 5.459582
2 0.527318 14.349061
3 1.420673 38.658467
Converged root to diff. -0.000012 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -197.680223715073055
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0743 %
Double Excitation Contribution (+/-): 0.0405 % / 99.8852 %
||T1||/||T2|| : 0.0273
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 | | 0.007417 |
| 3 2 | 1 1 | 3 | | -0.007417 |
| 6 7 | 1 1 | 10 | | -0.015697 |
| 6 7 | 2 1 | 11 | | -0.007900 |
| 7 6 | 1 1 | 8 | | 0.015697 |
| 7 6 | 2 1 | 9 | | 0.007900 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.909236 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.400198 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.005452
Printed all double excitations greater than 0.199926
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1320 %
Double Excitation Contribution (+/-): 0.0625 % / 99.8055 %
||T1||/||T2|| : 0.0364
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 | | -0.021548 |
| 2 3 | 2 1 | 6 | | -0.009010 |
| 3 2 | 1 1 | 3 | | 0.021548 |
| 3 2 | 2 1 | 4 | | 0.009010 |
| 6 7 | 1 1 | 10 | | -0.009866 |
| 7 6 | 1 1 | 8 | | 0.009866 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.394909 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.905472 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.007265
Printed all double excitations greater than 0.199868
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.6585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8930 %
Double Excitation Contribution (+/-): 0.2360 % / 1.8711 %
||T1||/||T2|| : 6.8161
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 | | 0.628166 |
| 3 2 | 1 1 | 3 | | 0.628166 |
| 6 7 | 1 1 | 10 | | 0.307788 |
| 7 6 | 1 1 | 8 | | 0.307788 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | -0.060758 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | 0.060758 |
| 8 6 2 1 | 1 1 1 2 | 5 3 | (-) 668 | -0.029555 |
| 7 5 1 2 | 1 2 2 1 | 3 6 | (-) 723 | 0.029555 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.057133 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.057133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9972
Printed all single excitations greater than 0.197882
Printed all double excitations greater than 0.029031
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.527318
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226273 6.157198
2 0.585305 15.926972
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.585305
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.224952 6.121245
2 0.582451 15.849294
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.582451
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.225017 6.123037
2 0.582593 15.853171
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.582593
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.225014 6.122947
2 0.582586 15.852977
Converged root to diff. 0.000007 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.518310055112636
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0798 %
Double Excitation Contribution (+/-): 0.0395 % / 99.8806 %
||T1||/||T2|| : 0.0283
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.008015 |
| 3 2 | 1 1 | 3 | | -0.008015 |
| 6 7 | 1 1 | 10 | | -0.016288 |
| 6 7 | 2 1 | 11 | | -0.007755 |
| 7 6 | 1 1 | 8 | | 0.016288 |
| 7 6 | 2 1 | 9 | | 0.007755 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.891545 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.437874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.005651
Printed all double excitations greater than 0.199920
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1786 %
Double Excitation Contribution (+/-): 0.0631 % / 99.7583 %
||T1||/||T2|| : 0.0423
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.024887 |
| 2 3 | 2 1 | 6 | | -0.009120 |
| 3 2 | 1 1 | 3 | | 0.024887 |
| 3 2 | 2 1 | 4 | | 0.009120 |
| 6 7 | 1 1 | 10 | | -0.013031 |
| 7 6 | 1 1 | 8 | | 0.013031 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.430032 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.885524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.008451
Printed all double excitations greater than 0.199821
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.225014
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.232635 6.330307
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.232635
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.232485 6.326241
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.232485
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.232488 6.326322
Converged root to diff. -0.000003 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -198.868408218404738
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0815 %
Double Excitation Contribution (+/-): 0.0393 % / 99.8792 %
||T1||/||T2|| : 0.0286
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 | | 0.008184 |
| 3 2 | 1 1 | 3 | | -0.008184 |
| 6 7 | 1 1 | 10 | | -0.016460 |
| 6 7 | 2 1 | 11 | | -0.007720 |
| 7 6 | 1 1 | 8 | | 0.016460 |
| 7 6 | 2 1 | 9 | | 0.007720 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.887119 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.446699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.005709
Printed all double excitations greater than 0.199918
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1468
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.864310
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5166879550 14.0597944608
2 0.6223117519 16.9339641795
3 0.6890757505 18.7507049957
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.584208315114296
@@ 5 2 -198.478584518230974
@@ 5 3 -198.411820519671721
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2009 %
Double Excitation Contribution : 8.7991 %
||T1||/||T2|| : 3.2194
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 | | 0.931954 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | 0.074439 |
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.130851 |
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.156267 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.156267 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.190998
Printed all double excitations greater than 0.059326
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0478 %
Double Excitation Contribution : 99.9522 %
||T1||/||T2|| : 0.0219
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 | | 0.011556 |
| 3 7 | 1 1 | 24 | | -0.011556 |
| 6 2 | 1 1 | 13 | | 0.008828 |
| 7 3 | 1 1 | 15 | | -0.008828 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.696346 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | -0.696346 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.004373
Printed all double excitations greater than 0.199952
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.7507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.1046 %
Double Excitation Contribution : 93.8954 %
||T1||/||T2|| : 0.2550
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 1 | 1 | | -0.155354 |
| 5 1 | 1 2 | 7 | | -0.189780 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.661436 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.661436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.049415
Printed all double excitations greater than 0.193799
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.689076
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.518984 14.122263
2 0.632507 17.211390
3 0.697860 18.989741
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.697860
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.518877 14.119367
2 0.632022 17.198194
3 0.697442 18.978364
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.697442
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.518882 14.119502
2 0.632045 17.198827
3 0.697462 18.978910
Converged root to diff. -0.000020 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -198.403434149797619
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4618 %
Double Excitation Contribution : 8.5382 %
||T1||/||T2|| : 3.2729
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 | | 0.932954 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | 0.075297 |
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.131928 |
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.151276 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.151276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.191271
Printed all double excitations greater than 0.058440
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0504 %
Double Excitation Contribution : 99.9496 %
||T1||/||T2|| : 0.0224
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | 0.011925 |
| 3 7 | 1 1 | 24 | | -0.011925 |
| 6 2 | 1 1 | 13 | | 0.009042 |
| 7 3 | 1 1 | 15 | | -0.009042 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.695937 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | -0.695937 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.004488
Printed all double excitations greater than 0.199950
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.8333 %
Double Excitation Contribution : 94.1667 %
||T1||/||T2|| : 0.2489
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 1 | 1 | | -0.157758 |
| 5 1 | 1 2 | 7 | | -0.180600 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.662152 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.662152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.048305
Printed all double excitations greater than 0.194079
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.632045
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.519670 14.140936
2 0.635595 17.295410
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.635595
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.519630 14.139846
2 0.635406 17.290265
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.635406
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.519632 14.139904
2 0.635416 17.290541
Converged root to diff. -0.000010 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.465480556688334
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5502 %
Double Excitation Contribution : 8.4498 %
||T1||/||T2|| : 3.2916
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 | | 0.933284 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | 0.075594 |
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.132293 |
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.149538 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.149538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.191364
Printed all double excitations greater than 0.058137
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0512 %
Double Excitation Contribution : 99.9488 %
||T1||/||T2|| : 0.0226
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 | | 0.012049 |
| 3 7 | 1 1 | 24 | | -0.012049 |
| 6 2 | 1 1 | 13 | | 0.009112 |
| 7 3 | 1 1 | 15 | | -0.009112 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.695795 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | -0.695795 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.004526
Printed all double excitations greater than 0.199949
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.519632
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.520944 14.175597
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.520944
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.520930 14.175224
Converged root to diff. 0.000014 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -198.579966360904137
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6875 %
Double Excitation Contribution : 8.3125 %
||T1||/||T2|| : 3.3212
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 | | 0.933787 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | 0.076080 |
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.132865 |
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.146793 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.146793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.191507
Printed all double excitations greater than 0.057663
*******************************************************************************
--------------------------
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= 1.025555
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1682430251 4.5781255955
2 0.2571030887 6.9961309278
3 1.0177205833 27.6935858115
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.932653245078967
@@ 5 2 -198.843793181450053
@@ 5 3 -198.083175686803429
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5302 %
Double Excitation Contribution (+/-): 0.0891 % / 0.3807 %
||T1||/||T2|| : 14.5557
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 | | 0.992592 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.014078 |
| 5 1 1 1 | 1 2 1 2 | 1 7 | (-) 151 | 0.013737 |
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.016167 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.016167 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.199530
Printed all double excitations greater than 0.013708
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8587 %
Double Excitation Contribution (+/-): 0.0391 % / 99.1022 %
||T1||/||T2|| : 0.0931
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 | | -0.086823 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.700247 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.700247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.018534
Printed all double excitations greater than 0.199139
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.6936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9666 %
Double Excitation Contribution (+/-): 0.1055 % / 4.9280 %
||T1||/||T2|| : 4.3436
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 1 | 1 | | -0.964704 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | -0.199942 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.194902
Printed all double excitations greater than 0.044871
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.017721
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.168253 4.578399
2 0.257277 7.000851
3 1.017723 27.693660
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -198.083172967465998
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5304 %
Double Excitation Contribution (+/-): 0.0891 % / 0.3805 %
||T1||/||T2|| : 14.5588
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 | | 0.992593 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.014078 |
| 5 1 1 1 | 1 2 1 2 | 1 7 | (-) 151 | 0.013737 |
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.016136 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.016136 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.199530
Printed all double excitations greater than 0.013705
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8560 %
Double Excitation Contribution (+/-): 0.0391 % / 99.1049 %
||T1||/||T2|| : 0.0929
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 | | -0.086667 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.700256 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.700256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.018505
Printed all double excitations greater than 0.199142
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.6937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9666 %
Double Excitation Contribution (+/-): 0.1055 % / 4.9280 %
||T1||/||T2|| : 4.3436
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 1 | 1 | | -0.964704 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | -0.199942 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.194902
Printed all double excitations greater than 0.044871
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= 0.257277
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.169157 4.602991
2 0.271827 7.396795
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= 0.271827
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.169144 4.602630
2 0.271586 7.390225
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= 0.271586
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.169144 4.602636
2 0.271590 7.390335
Converged root to diff. -0.000004 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.829306465744907
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5456 %
Double Excitation Contribution (+/-): 0.0889 % / 0.3655 %
||T1||/||T2|| : 14.8013
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 | | 0.992655 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.014043 |
| 5 1 1 1 | 1 2 1 2 | 1 7 | (-) 151 | 0.013655 |
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.013913 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.013913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.199545
Printed all double excitations greater than 0.013482
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6829 %
Double Excitation Contribution (+/-): 0.0384 % / 99.2787 %
||T1||/||T2|| : 0.0829
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 | | -0.075702 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.700881 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.700881 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.016528
Printed all double excitations greater than 0.199316
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.169144
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.169245 4.605394
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.169245
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.169245 4.605391
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 -198.931651250258454
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5460 %
Double Excitation Contribution (+/-): 0.0888 % / 0.3652 %
||T1||/||T2|| : 14.8071
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 | | 0.992657 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.014041 |
| 5 1 1 1 | 1 2 1 2 | 1 7 | (-) 151 | 0.013647 |
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.013891 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.013891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.199545
Printed all double excitations greater than 0.013476
*******************************************************************************
--------------------------
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= 1.213932
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1752616711 4.7691126692
2 0.5887771441 16.0214410809
3 1.0981330071 29.8817191708
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.925634599052501
@@ 6 2 -198.512119126083718
@@ 6 3 -198.002763263002691
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.3591 %
Double Excitation Contribution : 26.6409 %
||T1||/||T2|| : 1.6594
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 | | 0.853918 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.496192 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.171300
Printed all double excitations greater than 0.103230
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0214 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.8222 %
Double Excitation Contribution : 77.1778 %
||T1||/||T2|| : 0.5438
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 | | -0.467237 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.853092 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.095545
Printed all double excitations greater than 0.175702
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.8817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7905 %
Double Excitation Contribution : 99.2095 %
||T1||/||T2|| : 0.0893
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 | | 0.066549 |
| 5 2 | 1 1 | 5 | | -0.041841 |
| 5 2 | 3 1 | 7 | | -0.027647 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.675887 |
| 1 1 6 1 | 3 1 1 2 | 16 6 | 586 | 0.718536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.017782
Printed all double excitations greater than 0.199208
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= 1.098133
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175931 4.787335
2 0.592256 16.116105
3 1.100797 29.954197
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= 1.100797
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175916 4.786929
2 0.592177 16.113959
3 1.100737 29.952570
Converged root to diff. 0.000060 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -198.000159536246230
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.7081 %
Double Excitation Contribution : 26.2919 %
||T1||/||T2|| : 1.6743
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 | | 0.855956 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.492703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.171707
Printed all double excitations greater than 0.102551
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.6724 %
Double Excitation Contribution : 77.3276 %
||T1||/||T2|| : 0.5415
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 5 | | -0.465525 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.853690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.095231
Printed all double excitations greater than 0.175872
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.9526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7982 %
Double Excitation Contribution : 99.2018 %
||T1||/||T2|| : 0.0897
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 | | 0.066918 |
| 5 2 | 1 1 | 5 | | -0.042102 |
| 5 2 | 3 1 | 7 | | -0.027719 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.676244 |
| 1 1 6 1 | 3 1 1 2 | 16 6 | 586 | 0.718095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.017868
Printed all double excitations greater than 0.199200
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.592177
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.178504 4.857329
2 0.605024 16.463535
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.605024
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.178443 4.855686
2 0.604741 16.455853
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.604741
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.178444 4.855721
2 0.604748 16.456027
Converged root to diff. -0.000006 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.496148403486217
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8557 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.9508 %
Double Excitation Contribution : 25.0492 %
||T1||/||T2|| : 1.7298
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 | | 0.863172 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.480070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.173148
Printed all double excitations greater than 0.100098
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4560 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.0958 %
Double Excitation Contribution : 77.9042 %
||T1||/||T2|| : 0.5326
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 | | -0.458906 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.856109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.094012
Printed all double excitations greater than 0.176527
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.178444
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.180258 4.905079
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.180258
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.180251 4.904889
Converged root to diff. 0.000007 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -198.920644916662496
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.7563 %
Double Excitation Contribution : 24.2437 %
||T1||/||T2|| : 1.7677
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 | | 0.867816 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.471702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.174076
Printed all double excitations greater than 0.098476
*******************************************************************************
--------------------------
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= 1.235497
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1647546278 4.4832014768
2 0.4959966454 13.4967552838
3 1.1154593652 30.3531933559
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.936141642359757
@@ 6 2 -198.604899624775271
@@ 6 3 -197.985436904979309
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0686 %
Double Excitation Contribution (+/-): 0.0975 % / 5.8340 %
||T1||/||T2|| : 3.9824
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 | | 0.966010 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.230615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.193978
Printed all double excitations greater than 0.048709
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 43.1192 %
Double Excitation Contribution (+/-): 0.9571 % / 55.9238 %
||T1||/||T2|| : 0.8707
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 | | 0.152678 |
| 5 2 | 1 1 | 5 | | -0.634510 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.728453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.131330
Printed all double excitations greater than 0.150839
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.3532 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.6462 %
Double Excitation Contribution (+/-): 0.5416 % / 96.8122 %
||T1||/||T2|| : 0.1649
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 | | -0.043882 |
| 1 6 | 2 1 | 15 | | 0.127001 |
| 5 2 | 1 1 | 5 | | -0.042825 |
| 5 2 | 3 1 | 7 | | -0.057943 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.623021 |
| 1 1 6 1 | 3 1 1 2 | 16 6 | (-) 586 | -0.748782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.032535
Printed all double excitations greater than 0.197336
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= 1.115459
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.165239 4.496374
2 0.500053 13.607136
3 1.118308 30.430721
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= 1.118308
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.165232 4.496194
2 0.499963 13.604678
3 1.118245 30.428995
Converged root to diff. 0.000063 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -197.982651255541043
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4962 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1888 %
Double Excitation Contribution (+/-): 0.0976 % / 5.7136 %
||T1||/||T2|| : 4.0259
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 | | 0.966632 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.228026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.194102
Printed all double excitations greater than 0.048213
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 42.9020 %
Double Excitation Contribution (+/-): 0.9632 % / 56.1347 %
||T1||/||T2|| : 0.8668
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 | | 0.153615 |
| 5 2 | 1 1 | 5 | | -0.632476 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.729609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.130999
Printed all double excitations greater than 0.151126
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.4290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.6768 %
Double Excitation Contribution (+/-): 0.5436 % / 96.7796 %
||T1||/||T2|| : 0.1658
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 | | -0.044018 |
| 1 6 | 2 1 | 15 | | 0.128090 |
| 5 2 | 1 1 | 5 | | -0.043123 |
| 5 2 | 3 1 | 7 | | -0.058008 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.624533 |
| 1 1 6 1 | 3 1 1 2 | 16 6 | (-) 586 | -0.747237 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.032722
Printed all double excitations greater than 0.197305
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.499963
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.167404 4.555284
2 0.516943 14.066739
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.516943
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.167352 4.553873
2 0.516547 14.055965
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.516547
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.167353 4.553893
2 0.516556 14.056210
Converged root to diff. -0.000009 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.584340047013455
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6526 %
Double Excitation Contribution (+/-): 0.0985 % / 5.2489 %
||T1||/||T2|| : 4.2072
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 | | 0.969025 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.217747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.194579
Printed all double excitations greater than 0.046249
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 41.9194 %
Double Excitation Contribution (+/-): 0.9875 % / 57.0930 %
||T1||/||T2|| : 0.8496
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 | | 0.157478 |
| 5 2 | 1 1 | 5 | | -0.623315 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.734989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.129490
Printed all double excitations greater than 0.152421
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.167353
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.168389 4.582096
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.168389
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.168389 4.582106
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 -198.932506966570941
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8450 %
Double Excitation Contribution (+/-): 0.0989 % / 5.0562 %
||T1||/||T2|| : 4.2893
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 | | 0.970016 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.213339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.194777
Printed all double excitations greater than 0.045409
*******************************************************************************
--------------------------
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= 1.213932
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1752616711 4.7691126692
2 0.5887771441 16.0214410809
3 1.0981330071 29.8817191708
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.925634599052501
@@ 7 2 -198.512119126083718
@@ 7 3 -198.002763263002691
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.3591 %
Double Excitation Contribution : 26.6409 %
||T1||/||T2|| : 1.6594
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 | | 0.853918 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.496192 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.171300
Printed all double excitations greater than 0.103230
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0214 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.8222 %
Double Excitation Contribution : 77.1778 %
||T1||/||T2|| : 0.5438
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 | | -0.467237 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.853092 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.095545
Printed all double excitations greater than 0.175702
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.8817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7905 %
Double Excitation Contribution : 99.2095 %
||T1||/||T2|| : 0.0893
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 | | 0.066549 |
| 5 3 | 1 1 | 6 | | -0.041841 |
| 5 3 | 3 1 | 8 | | -0.027647 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.675887 |
| 7 1 1 1 | 2 3 1 2 | 2 8 | 819 | 0.718536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.017782
Printed all double excitations greater than 0.199208
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= 1.098133
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175931 4.787335
2 0.592256 16.116105
3 1.100797 29.954197
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= 1.100797
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175916 4.786929
2 0.592177 16.113959
3 1.100737 29.952570
Converged root to diff. 0.000060 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -198.000159536246230
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.7081 %
Double Excitation Contribution : 26.2919 %
||T1||/||T2|| : 1.6743
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 | | 0.855956 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.492703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.171707
Printed all double excitations greater than 0.102551
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.6724 %
Double Excitation Contribution : 77.3276 %
||T1||/||T2|| : 0.5415
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 6 | | -0.465525 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.853690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.095231
Printed all double excitations greater than 0.175872
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.9526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7982 %
Double Excitation Contribution : 99.2018 %
||T1||/||T2|| : 0.0897
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 | | 0.066918 |
| 5 3 | 1 1 | 6 | | -0.042102 |
| 5 3 | 3 1 | 8 | | -0.027719 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.676244 |
| 7 1 1 1 | 2 3 1 2 | 2 8 | 819 | 0.718095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.017868
Printed all double excitations greater than 0.199200
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.592177
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.178504 4.857329
2 0.605024 16.463535
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.605024
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.178443 4.855686
2 0.604741 16.455853
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.604741
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.178444 4.855721
2 0.604748 16.456027
Converged root to diff. -0.000006 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.496148403486217
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8557 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.9508 %
Double Excitation Contribution : 25.0492 %
||T1||/||T2|| : 1.7298
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 | | 0.863172 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.480070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.173148
Printed all double excitations greater than 0.100098
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4560 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.0958 %
Double Excitation Contribution : 77.9042 %
||T1||/||T2|| : 0.5326
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 | | -0.458906 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.856109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.094012
Printed all double excitations greater than 0.176527
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.178444
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.180258 4.905079
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.180258
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.180251 4.904889
Converged root to diff. 0.000007 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -198.920644916662496
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.7563 %
Double Excitation Contribution : 24.2437 %
||T1||/||T2|| : 1.7677
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 | | 0.867816 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.471702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.174076
Printed all double excitations greater than 0.098476
*******************************************************************************
--------------------------
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= 1.235497
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1647546278 4.4832014768
2 0.4959966454 13.4967552838
3 1.1154593652 30.3531933559
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.936141642359757
@@ 7 2 -198.604899624775271
@@ 7 3 -197.985436904979309
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0686 %
Double Excitation Contribution (+/-): 0.0975 % / 5.8340 %
||T1||/||T2|| : 3.9824
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 | | 0.966010 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.230615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.193978
Printed all double excitations greater than 0.048709
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 43.1192 %
Double Excitation Contribution (+/-): 0.9571 % / 55.9238 %
||T1||/||T2|| : 0.8707
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 | | 0.152678 |
| 5 3 | 1 1 | 6 | | -0.634510 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.728453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.131330
Printed all double excitations greater than 0.150839
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.3532 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.6462 %
Double Excitation Contribution (+/-): 0.5416 % / 96.8122 %
||T1||/||T2|| : 0.1649
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 | | -0.043882 |
| 1 7 | 2 1 | 16 | | 0.127001 |
| 5 3 | 1 1 | 6 | | -0.042825 |
| 5 3 | 3 1 | 8 | | -0.057943 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.623021 |
| 7 1 1 1 | 2 3 1 2 | 2 8 | (-) 819 | -0.748782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.032535
Printed all double excitations greater than 0.197336
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= 1.115459
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.165239 4.496374
2 0.500053 13.607136
3 1.118308 30.430721
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= 1.118308
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.165232 4.496194
2 0.499963 13.604678
3 1.118245 30.428995
Converged root to diff. 0.000063 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -197.982651255541043
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4962 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1888 %
Double Excitation Contribution (+/-): 0.0976 % / 5.7136 %
||T1||/||T2|| : 4.0259
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 | | 0.966632 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.228026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.194102
Printed all double excitations greater than 0.048213
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 42.9020 %
Double Excitation Contribution (+/-): 0.9632 % / 56.1347 %
||T1||/||T2|| : 0.8668
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 | | 0.153615 |
| 5 3 | 1 1 | 6 | | -0.632476 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.729609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.130999
Printed all double excitations greater than 0.151126
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.4290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.6768 %
Double Excitation Contribution (+/-): 0.5436 % / 96.7796 %
||T1||/||T2|| : 0.1658
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 | | -0.044018 |
| 1 7 | 2 1 | 16 | | 0.128090 |
| 5 3 | 1 1 | 6 | | -0.043123 |
| 5 3 | 3 1 | 8 | | -0.058008 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.624533 |
| 7 1 1 1 | 2 3 1 2 | 2 8 | (-) 819 | -0.747237 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.032722
Printed all double excitations greater than 0.197305
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.499963
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.167404 4.555284
2 0.516943 14.066739
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.516943
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.167352 4.553873
2 0.516547 14.055965
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.516547
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.167353 4.553893
2 0.516556 14.056210
Converged root to diff. -0.000009 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.584340047013455
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6526 %
Double Excitation Contribution (+/-): 0.0985 % / 5.2489 %
||T1||/||T2|| : 4.2072
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 | | 0.969025 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.217747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.194579
Printed all double excitations greater than 0.046249
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 41.9194 %
Double Excitation Contribution (+/-): 0.9875 % / 57.0930 %
||T1||/||T2|| : 0.8496
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 | | 0.157478 |
| 5 3 | 1 1 | 6 | | -0.623315 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.734989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.129490
Printed all double excitations greater than 0.152421
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.167353
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.168389 4.582096
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.168389
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.168389 4.582106
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 -198.932506966570941
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8450 %
Double Excitation Contribution (+/-): 0.0989 % / 5.0562 %
||T1||/||T2|| : 4.2893
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 | | 0.970016 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.213339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.194777
Printed all double excitations greater than 0.045409
*******************************************************************************
--------------------------
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= 1.397253
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2433669866 6.6223525774
2 0.5825665528 15.8524422973
3 1.3934286677 37.9171228449
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.857529283501208
@@ 8 2 -198.518329717294051
@@ 8 3 -197.707467602476981
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0205 %
Double Excitation Contribution : 99.9795 %
||T1||/||T2|| : 0.0143
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 | | -0.007263 |
| 2 7 | 2 1 | 11 | | -0.002875 |
| 3 6 | 1 1 | 8 | | 0.007263 |
| 3 6 | 2 1 | 9 | | 0.002875 |
| 6 3 | 1 1 | 5 | | 0.005732 |
| 6 3 | 2 1 | 6 | | 0.002914 |
| 7 2 | 1 1 | 3 | | -0.005732 |
| 7 2 | 2 1 | 4 | | -0.002914 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.703390 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.703390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.002862
Printed all double excitations greater than 0.199980
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0385 %
Double Excitation Contribution : 99.9615 %
||T1||/||T2|| : 0.0196
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 | | -0.010067 |
| 2 7 | 2 1 | 11 | | -0.003927 |
| 3 6 | 1 1 | 8 | | -0.010067 |
| 3 6 | 2 1 | 9 | | -0.003927 |
| 6 3 | 1 1 | 5 | | -0.008010 |
| 7 2 | 1 1 | 3 | | -0.008011 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.697934 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.697934 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.003922
Printed all double excitations greater than 0.199962
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.9171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5575 %
Double Excitation Contribution : 5.4425 %
||T1||/||T2|| : 4.1682
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 | | -0.677790 |
| 3 6 | 1 1 | 8 | | 0.677695 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | 0.054033 |
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.118770 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.118787 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.054026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.194481
Printed all double excitations greater than 0.046658
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= 1.393429
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.243469 6.625118
2 0.582913 15.861873
3 1.393431 37.917181
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -197.707465475377290
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6251 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0205 %
Double Excitation Contribution : 99.9795 %
||T1||/||T2|| : 0.0143
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 | | -0.007265 |
| 2 7 | 2 1 | 11 | | -0.002875 |
| 3 6 | 1 1 | 8 | | 0.007265 |
| 3 6 | 2 1 | 9 | | 0.002875 |
| 6 3 | 1 1 | 5 | | 0.005732 |
| 6 3 | 2 1 | 6 | | 0.002914 |
| 7 2 | 1 1 | 3 | | -0.005732 |
| 7 2 | 2 1 | 4 | | -0.002914 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.703390 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.703390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.002862
Printed all double excitations greater than 0.199980
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8619 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0385 %
Double Excitation Contribution : 99.9615 %
||T1||/||T2|| : 0.0196
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 | | -0.010070 |
| 2 7 | 2 1 | 11 | | -0.003928 |
| 3 6 | 1 1 | 8 | | -0.010070 |
| 3 6 | 2 1 | 9 | | -0.003928 |
| 6 3 | 1 1 | 5 | | -0.008017 |
| 7 2 | 1 1 | 3 | | -0.008017 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.697922 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.697922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.003924
Printed all double excitations greater than 0.199961
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.9172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5594 %
Double Excitation Contribution : 5.4406 %
||T1||/||T2|| : 4.1690
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 | | -0.677800 |
| 3 6 | 1 1 | 8 | | 0.677706 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | 0.054014 |
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.118747 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.118764 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.054006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.194483
Printed all double excitations greater than 0.046650
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.582913
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.261564 7.117523
2 0.638172 17.365547
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.638172
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.260511 7.088877
2 0.635268 17.286525
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.635268
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.260567 7.090398
2 0.635423 17.290742
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.635423
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.260564 7.090317
2 0.635415 17.290516
Converged root to diff. 0.000008 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.465481493986204
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0218 %
Double Excitation Contribution : 99.9782 %
||T1||/||T2|| : 0.0148
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 | | -0.007597 |
| 3 6 | 1 1 | 8 | | 0.007597 |
| 6 3 | 1 1 | 5 | | 0.005869 |
| 7 2 | 1 1 | 3 | | -0.005869 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.703397 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.703397 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.002952
Printed all double excitations greater than 0.199978
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0512 %
Double Excitation Contribution : 99.9488 %
||T1||/||T2|| : 0.0226
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 | | -0.012050 |
| 3 6 | 1 1 | 8 | | -0.012050 |
| 6 3 | 1 1 | 5 | | -0.009109 |
| 7 2 | 1 1 | 3 | | -0.009109 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.695796 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.695796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.004526
Printed all double excitations greater than 0.199949
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.260564
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267293 7.273406
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.267293
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267180 7.270330
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.267180
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267182 7.270382
Converged root to diff. -0.000002 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -198.833714635022886
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0222 %
Double Excitation Contribution : 99.9778 %
||T1||/||T2|| : 0.0149
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 | | -0.007704 |
| 3 6 | 1 1 | 8 | | 0.007704 |
| 6 3 | 1 1 | 5 | | 0.005924 |
| 7 2 | 1 1 | 3 | | -0.005924 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.703399 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.703399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.002983
Printed all double excitations greater than 0.199978
*******************************************************************************
--------------------------
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= 1.354074
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2471535864 6.7253911992
2 0.4895053241 13.3201174457
3 1.3497934722 36.7297487769
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.853742683706429
@@ 8 2 -198.611390946079695
@@ 8 3 -197.751102797908175
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0821 %
Double Excitation Contribution (+/-): 0.0392 % / 99.8788 %
||T1||/||T2|| : 0.0287
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 | | 0.014522 |
| 2 7 | 2 1 | 11 | | 0.005852 |
| 3 6 | 1 1 | 8 | | 0.014522 |
| 3 6 | 2 1 | 9 | | 0.005852 |
| 6 3 | 1 1 | 5 | | -0.011440 |
| 6 3 | 2 1 | 6 | | -0.005861 |
| 7 2 | 1 1 | 3 | | -0.011440 |
| 7 2 | 2 1 | 4 | | -0.005861 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.703039 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.703039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.005730
Printed all double excitations greater than 0.199918
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1282 %
Double Excitation Contribution (+/-): 0.0646 % / 99.8072 %
||T1||/||T2|| : 0.0358
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 | | 0.017997 |
| 2 7 | 2 1 | 11 | | 0.007536 |
| 3 6 | 1 1 | 8 | | -0.017997 |
| 3 6 | 2 1 | 9 | | -0.007536 |
| 6 3 | 1 1 | 5 | | 0.014708 |
| 7 2 | 1 1 | 3 | | -0.014708 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.697662 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.697662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.007161
Printed all double excitations greater than 0.199872
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.7297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3146 %
Double Excitation Contribution (+/-): 0.4031 % / 1.2823 %
||T1||/||T2|| : 7.6377
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 | | 0.678427 |
| 3 6 | 1 1 | 8 | | 0.678427 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.054053 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.054053 |
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.035377 |
| 6 4 1 2 | 1 1 2 1 | 3 5 | (-) 354 | 0.030010 |
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.035377 |
| 7 1 1 2 | 1 2 2 1 | 3 6 | (-) 734 | 0.030010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.198307
Printed all double excitations greater than 0.025964
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= 1.349793
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.247264 6.728395
2 0.489900 13.330859
3 1.349783 36.729464
Converged root to diff. 0.000010 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -197.751113252300854
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0821 %
Double Excitation Contribution (+/-): 0.0392 % / 99.8787 %
||T1||/||T2|| : 0.0287
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 | | 0.014527 |
| 2 7 | 2 1 | 11 | | 0.005852 |
| 3 6 | 1 1 | 8 | | 0.014527 |
| 3 6 | 2 1 | 9 | | 0.005852 |
| 6 3 | 1 1 | 5 | | -0.011439 |
| 6 3 | 2 1 | 6 | | -0.005861 |
| 7 2 | 1 1 | 3 | | -0.011439 |
| 7 2 | 2 1 | 4 | | -0.005861 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.703039 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.703039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.005730
Printed all double excitations greater than 0.199918
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1284 %
Double Excitation Contribution (+/-): 0.0646 % / 99.8071 %
||T1||/||T2|| : 0.0359
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 | | 0.018014 |
| 2 7 | 2 1 | 11 | | 0.007538 |
| 3 6 | 1 1 | 8 | | -0.018014 |
| 3 6 | 2 1 | 9 | | -0.007538 |
| 6 3 | 1 1 | 5 | | 0.014719 |
| 7 2 | 1 1 | 3 | | -0.014719 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.697648 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.697648 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.007166
Printed all double excitations greater than 0.199872
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.7295 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3146 %
Double Excitation Contribution (+/-): 0.4031 % / 1.2823 %
||T1||/||T2|| : 7.6377
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 | | 0.678427 |
| 3 6 | 1 1 | 8 | | 0.678427 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.054053 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.054053 |
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.035377 |
| 6 4 1 2 | 1 1 2 1 | 3 5 | (-) 354 | 0.030010 |
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.035377 |
| 7 1 1 2 | 1 2 2 1 | 3 6 | (-) 734 | 0.030010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.198307
Printed all double excitations greater than 0.025964
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.489900
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265809 7.233026
2 0.548824 14.934253
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.548824
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.264730 7.203663
2 0.545749 14.850592
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.545749
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.264787 7.205208
2 0.545912 14.855020
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.545912
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.264784 7.205127
2 0.545903 14.854785
Converged root to diff. 0.000009 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.554992946880873
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0873 %
Double Excitation Contribution (+/-): 0.0383 % / 99.8744 %
||T1||/||T2|| : 0.0296
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.015176 |
| 3 6 | 1 1 | 8 | | 0.015176 |
| 6 3 | 1 1 | 5 | | -0.011718 |
| 7 2 | 1 1 | 3 | | -0.011718 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.703036 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.703036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.005908
Printed all double excitations greater than 0.199913
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1739 %
Double Excitation Contribution (+/-): 0.0648 % / 99.7613 %
||T1||/||T2|| : 0.0417
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.021877 |
| 3 6 | 1 1 | 8 | | -0.021877 |
| 6 3 | 1 1 | 5 | | 0.016894 |
| 7 2 | 1 1 | 3 | | -0.016894 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.695299 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.695299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.008339
Printed all double excitations greater than 0.199826
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.264784
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.269722 7.339496
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.269722
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.269639 7.337252
Converged root to diff. 0.000082 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -198.831257199209517
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3373 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0886 %
Double Excitation Contribution (+/-): 0.0381 % / 99.8733 %
||T1||/||T2|| : 0.0298
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 | | 0.015327 |
| 3 6 | 1 1 | 8 | | 0.015327 |
| 6 3 | 1 1 | 5 | | -0.011802 |
| 7 2 | 1 1 | 3 | | -0.011802 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.703035 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.703035 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.005953
Printed all double excitations greater than 0.199911
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -198.6669486384
Total MP2 energy: -199.0792814977
Total CC2 energy: -199.0868161414
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.9642984 | 26.23990 | 211639.044 | 88.14 |
| ^1Ag | 2 | 1.3857311 | 37.70766 | 304132.822 | 18.24 |
| ^1Ag | 3 | 1.3912605 | 37.85812 | 305346.389 | 1.11 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8763192 | 23.84586 | 192329.839 | 98.79 |
| ^3Ag | 2 | 1.3570300 | 36.92666 | 297833.646 | 99.29 |
| ^3Ag | 3 | 1.4279474 | 38.85643 | 313398.224 | 98.49 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.1279743 | 3.48236 | 28087.114 | 94.87 |
| ^1B3u | 2 | 1.4308163 | 38.93449 | 314027.882 | 86.55 |
| ^1B3u | 3 | 1.5020309 | 40.87234 | 329657.680 | 25.31 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.0836267 | 2.27560 | 18353.946 | 98.71 |
| ^3B3u | 2 | 1.4013322 | 38.13219 | 307556.858 | 96.49 |
| ^3B3u | 3 | 1.4817906 | 40.32157 | 325215.435 | 55.78 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.1279743 | 3.48236 | 28087.114 | 94.87 |
| ^1B2u | 2 | 1.4308163 | 38.93449 | 314027.882 | 86.55 |
| ^1B2u | 3 | 1.5020309 | 40.87234 | 329657.680 | 25.31 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.0836267 | 2.27560 | 18353.946 | 98.71 |
| ^3B2u | 2 | 1.4013322 | 38.13219 | 307556.858 | 96.49 |
| ^3B2u | 3 | 1.4817906 | 40.32157 | 325215.435 | 55.78 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.3912604 | 37.85812 | 305346.365 | 0.56 |
| ^1B1g | 2 | 1.4675770 | 39.93480 | 322095.925 | 93.81 |
| ^1B1g | 3 | 1.4737471 | 40.10270 | 323450.098 | 91.73 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.3912198 | 37.85702 | 305337.451 | 2.40 |
| ^3B1g | 2 | 1.4279488 | 38.85646 | 313398.539 | 98.49 |
| ^3B1g | 3 | 1.4667217 | 39.91153 | 321908.192 | 96.96 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.5423087 | 14.75697 | 119022.996 | 97.11 |
| ^1B1u | 2 | 1.1244566 | 30.59802 | 246789.688 | 87.52 |
| ^1B1u | 3 | 1.3827937 | 37.62773 | 303488.136 | 93.74 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1732831 | 4.71527 | 38031.236 | 99.62 |
| ^3B1u | 2 | 1.0417971 | 28.34874 | 228648.025 | 98.73 |
| ^3B1u | 3 | 1.2852679 | 34.97392 | 282083.692 | 98.72 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2196740 | 5.97763 | 48212.877 | 93.43 |
| ^1B2g | 2 | 1.3982356 | 38.04792 | 306877.230 | 22.13 |
| ^1B2g | 3 | 1.5323034 | 41.69610 | 336301.712 | 89.06 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1868373 | 5.08410 | 41006.044 | 98.50 |
| ^3B2g | 2 | 1.3752866 | 37.42345 | 301840.526 | 52.80 |
| ^3B2g | 3 | 1.4937561 | 40.64717 | 327841.562 | 98.15 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2196740 | 5.97763 | 48212.877 | 93.43 |
| ^1B3g | 2 | 1.3982356 | 38.04792 | 306877.230 | 22.13 |
| ^1B3g | 3 | 1.5323034 | 41.69610 | 336301.712 | 89.06 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1868373 | 5.08410 | 41006.044 | 98.50 |
| ^3B3g | 2 | 1.3752866 | 37.42345 | 301840.526 | 52.80 |
| ^3B3g | 3 | 1.4937561 | 40.64717 | 327841.562 | 98.15 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 1.3761132 | 37.44594 | 302021.926 | 94.17 |
| ^1Au | 2 | 1.3827947 | 37.62776 | 303488.353 | 93.74 |
| ^1Au | 3 | 1.4955306 | 40.69546 | 328231.030 | 0.99 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 1.3409508 | 36.48913 | 294304.676 | 98.10 |
| ^3Au | 2 | 1.3764788 | 37.45589 | 302102.166 | 97.48 |
| ^3Au | 3 | 1.4950292 | 40.68181 | 328120.977 | 3.35 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.1225176939
2 ^1Ag -197.7010850282
3 ^1Ag -197.6955556115
1 ^3Ag -198.2104969065
2 ^3Ag -197.7297861875
3 ^3Ag -197.6588687503
1 ^1B3u -198.9588418327
2 ^1B3u -197.6559998201
3 ^1B3u -197.5847852175
1 ^3B3u -199.0031894096
2 ^3B3u -197.6854839737
3 ^3B3u -197.6050255742
1 ^1B2u -198.9588418327
2 ^1B2u -197.6559998201
3 ^1B2u -197.5847852175
1 ^3B2u -199.0031894096
2 ^3B2u -197.6854839737
3 ^3B2u -197.6050255742
1 ^1B1g -197.6955557202
2 ^1B1g -197.6192391109
3 ^1B1g -197.6130690460
1 ^3B1g -197.6955963352
2 ^3B1g -197.6588673151
3 ^3B1g -197.6200944848
1 ^1B1u -198.5445074630
2 ^1B1u -197.9623595762
3 ^1B1u -197.7040224356
1 ^3B1u -198.9135330794
2 ^3B1u -198.0450190740
3 ^3B1u -197.8015482590
1 ^1B2g -198.8671421078
2 ^1B2g -197.6885805880
3 ^1B2g -197.5545127831
1 ^3B2g -198.8999788539
2 ^3B2g -197.7115294979
3 ^3B2g -197.5930600607
1 ^1B3g -198.8671421078
2 ^1B3g -197.6885805880
3 ^1B3g -197.5545127831
1 ^3B3g -198.8999788539
2 ^3B3g -197.7115294979
3 ^3B3g -197.5930600607
1 ^1Au -197.7107029781
2 ^1Au -197.7040214491
3 ^1Au -197.5912855140
1 ^3Au -197.7458653581
2 ^3Au -197.7103373815
3 ^3Au -197.5917869506
Total SCF energy: -198.6669486384
Total RSTAR energy: -199.0868161414
Total CCSD energy: -199.0888070743
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.3419452 | 9.30480 | 75048.296 | 0.05 |
| ^1Ag | 2 | 0.3466520 | 9.43288 | 76081.324 | 0.15 |
| ^1Ag | 3 | 0.7644408 | 20.80149 | 167775.357 | 28.77 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8678190 | 23.61456 | 190464.250 | 98.14 |
| ^3Ag | 2 | 1.3493803 | 36.71851 | 296154.750 | 98.97 |
| ^3Ag | 3 | 1.4282681 | 38.86515 | 313468.614 | 98.77 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.1196712 | 3.25642 | 26264.795 | 90.19 |
| ^1B3u | 2 | 0.7738919 | 21.05867 | 169849.648 | 8.93 |
| ^1B3u | 3 | 1.2272041 | 33.39392 | 269340.173 | 0.95 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.0805365 | 2.19151 | 17675.720 | 98.04 |
| ^3B3u | 2 | 0.7080008 | 19.26568 | 155388.219 | 19.33 |
| ^3B3u | 3 | 1.1730607 | 31.92061 | 257457.068 | 2.60 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.1196712 | 3.25642 | 26264.795 | 90.19 |
| ^1B2u | 2 | 0.7738919 | 21.05867 | 169849.648 | 8.93 |
| ^1B2u | 3 | 1.2272041 | 33.39392 | 269340.173 | 0.95 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.0805365 | 2.19151 | 17675.720 | 98.04 |
| ^3B2u | 2 | 0.7080008 | 19.26568 | 155388.219 | 19.33 |
| ^3B2u | 3 | 1.1730607 | 31.92061 | 257457.068 | 2.60 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.3419440 | 9.30477 | 75048.027 | 0.03 |
| ^1B1g | 2 | 0.8534647 | 23.22396 | 187313.852 | 0.12 |
| ^1B1g | 3 | 1.4823889 | 40.33785 | 325346.749 | 95.69 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.3342255 | 9.09474 | 73354.016 | 0.10 |
| ^3B1g | 2 | 0.7700943 | 20.95533 | 169016.159 | 0.42 |
| ^3B1g | 3 | 1.4282681 | 38.86515 | 313468.614 | 98.77 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.5426232 | 14.76553 | 119092.020 | 94.03 |
| ^1B1u | 2 | 0.8295630 | 22.57356 | 182068.041 | 0.12 |
| ^1B1u | 3 | 0.8643097 | 23.51906 | 189694.049 | 6.95 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1641230 | 4.46601 | 36020.835 | 99.58 |
| ^3B1u | 2 | 0.3652809 | 9.93980 | 80169.890 | 0.30 |
| ^3B1u | 3 | 1.0255549 | 27.90677 | 225083.290 | 97.05 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.1930281 | 5.25256 | 42364.778 | 83.08 |
| ^1B2g | 2 | 0.7007327 | 19.06791 | 153793.039 | 16.79 |
| ^1B2g | 3 | 1.2139322 | 33.03278 | 266427.319 | 1.10 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1749316 | 4.76013 | 38393.041 | 96.73 |
| ^3B2g | 2 | 0.6191646 | 16.84832 | 135890.913 | 33.46 |
| ^3B2g | 3 | 1.2354970 | 33.61958 | 271160.247 | 4.11 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.1930281 | 5.25256 | 42364.778 | 83.08 |
| ^1B3g | 2 | 0.7007327 | 19.06791 | 153793.039 | 16.79 |
| ^1B3g | 3 | 1.2139322 | 33.03278 | 266427.319 | 1.10 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1749316 | 4.76013 | 38393.041 | 96.73 |
| ^3B3g | 2 | 0.6191646 | 16.84832 | 135890.913 | 33.46 |
| ^3B3g | 3 | 1.2354970 | 33.61958 | 271160.247 | 4.11 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.3613730 | 9.83346 | 79312.196 | 0.03 |
| ^1Au | 2 | 0.8295630 | 22.57356 | 182068.029 | 0.12 |
| ^1Au | 3 | 1.3972531 | 38.02119 | 306661.606 | 96.07 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.3636283 | 9.89483 | 79807.179 | 0.11 |
| ^3Au | 2 | 0.7407963 | 20.15809 | 162585.997 | 0.42 |
| ^3Au | 3 | 1.3540742 | 36.84623 | 297184.936 | 98.80 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.7468618731
2 ^1Ag -198.7421550533
3 ^1Ag -198.3243662918
1 ^3Ag -198.2209880917
2 ^3Ag -197.7394267348
3 ^3Ag -197.6605389635
1 ^1B3u -198.9691358598
2 ^1B3u -198.3149151275
3 ^1B3u -197.8616029372
1 ^3B3u -199.0082705659
2 ^3B3u -198.3808062457
3 ^3B3u -197.9157463482
1 ^1B2u -198.9691358598
2 ^1B2u -198.3149151275
3 ^1B2u -197.8616029372
1 ^3B2u -199.0082705659
2 ^3B2u -198.3808062457
3 ^3B2u -197.9157463482
1 ^1B1g -198.7468631009
2 ^1B1g -198.2353423612
3 ^1B1g -197.6064181977
1 ^3B1g -198.7545815835
2 ^3B1g -198.3187127818
3 ^3B1g -197.6605389633
1 ^1B1u -198.5461838991
2 ^1B1u -198.2592440343
3 ^1B1u -198.2244973847
1 ^3B1u -198.9246840744
2 ^3B1u -198.7235261767
3 ^3B1u -198.0632521343
1 ^1B2g -198.8957789394
2 ^1B2g -198.3880744207
3 ^1B2g -197.8748748779
1 ^3B2g -198.9138755068
2 ^3B2g -198.4696425102
3 ^3B2g -197.8533100716
1 ^1B3g -198.8957789394
2 ^1B3g -198.3880744207
3 ^1B3g -197.8748748779
1 ^3B3g -198.9138755068
2 ^3B3g -198.4696425102
3 ^3B3g -197.8533100716
1 ^1Au -198.7274341145
2 ^1Au -198.2592440857
3 ^1Au -197.6915539771
1 ^3Au -198.7251788055
2 ^3Au -198.3480107561
3 ^3Au -197.7347328627
Total SCF energy: -198.6669486384
Total RSTAR energy: -199.0888070743
Total CC3 energy: -199.1008962701
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.2437259 | 6.63212 | 53491.648 | 0.04 |
| ^1Ag | 2 | 0.2509298 | 6.82815 | 55072.721 | 0.12 |
| ^1Ag | 3 | 0.6622787 | 18.02152 | 145353.378 | 14.41 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8675198 | 23.60641 | 190398.583 | 97.73 |
| ^3Ag | 2 | 1.3426884 | 36.53641 | 294686.037 | 97.78 |
| ^3Ag | 3 | 1.4118244 | 38.41770 | 309859.644 | 25.17 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.1160529 | 3.15796 | 25470.677 | 87.12 |
| ^1B3u | 2 | 0.6692923 | 18.21237 | 146892.687 | 10.72 |
| ^1B3u | 3 | 1.1076852 | 30.14165 | 243108.792 | 0.73 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.0804520 | 2.18921 | 17657.167 | 97.47 |
| ^3B3u | 2 | 0.6002028 | 16.33235 | 131729.278 | 21.82 |
| ^3B3u | 3 | 1.0470490 | 28.49165 | 229800.698 | 2.01 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.1160529 | 3.15796 | 25470.677 | 87.12 |
| ^1B2u | 2 | 0.6692923 | 18.21237 | 146892.687 | 10.72 |
| ^1B2u | 3 | 1.1076852 | 30.14165 | 243108.792 | 0.73 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.0804520 | 2.18921 | 17657.167 | 97.47 |
| ^3B2u | 2 | 0.6002028 | 16.33235 | 131729.278 | 21.82 |
| ^3B2u | 3 | 1.0470490 | 28.49165 | 229800.698 | 2.01 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.2437260 | 6.63212 | 53491.678 | 0.02 |
| ^1B1g | 2 | 0.6635220 | 18.05535 | 145626.253 | 0.05 |
| ^1B1g | 3 | 1.4754975 | 40.15033 | 323834.277 | 92.76 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.2324881 | 6.32632 | 51025.229 | 0.08 |
| ^3B1g | 2 | 0.5825862 | 15.85298 | 127862.894 | 0.18 |
| ^3B1g | 3 | 1.4206726 | 38.65847 | 311801.582 | 97.89 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.5209299 | 14.17522 | 114330.899 | 91.69 |
| ^1B1u | 2 | 0.6354157 | 17.29054 | 139457.628 | 0.05 |
| ^1B1u | 3 | 0.6974621 | 18.97891 | 153075.240 | 5.83 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1692450 | 4.60539 | 37144.988 | 99.55 |
| ^3B1u | 2 | 0.2715898 | 7.39033 | 59607.072 | 0.68 |
| ^3B1u | 3 | 1.0177233 | 27.69366 | 223364.445 | 94.97 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.1802514 | 4.90489 | 39560.599 | 75.76 |
| ^1B2g | 2 | 0.6047479 | 16.45603 | 132726.814 | 22.10 |
| ^1B2g | 3 | 1.1007367 | 29.95257 | 241583.787 | 0.80 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1683893 | 4.58211 | 36957.180 | 94.84 |
| ^3B2g | 2 | 0.5165562 | 14.05621 | 113370.986 | 41.92 |
| ^3B2g | 3 | 1.1182450 | 30.42899 | 245426.410 | 2.68 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.1802514 | 4.90489 | 39560.599 | 75.76 |
| ^1B3g | 2 | 0.6047479 | 16.45603 | 132726.814 | 22.10 |
| ^1B3g | 3 | 1.1007367 | 29.95257 | 241583.787 | 0.80 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1683893 | 4.58211 | 36957.180 | 94.84 |
| ^3B3g | 2 | 0.5165562 | 14.05621 | 113370.986 | 41.92 |
| ^3B3g | 3 | 1.1182450 | 30.42899 | 245426.410 | 2.68 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2671816 | 7.27038 | 58639.590 | 0.02 |
| ^1Au | 2 | 0.6354148 | 17.29052 | 139457.422 | 0.05 |
| ^1Au | 3 | 1.3934308 | 37.91718 | 305822.707 | 94.56 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2696391 | 7.33725 | 59178.935 | 0.09 |
| ^3Au | 2 | 0.5459033 | 14.85479 | 119811.930 | 0.17 |
| ^3Au | 3 | 1.3497830 | 36.72946 | 296243.128 | 98.31 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.8571703873
2 ^1Ag -198.8499664876
3 ^1Ag -198.4386175456
1 ^3Ag -198.2333764856
2 ^3Ag -197.7582078801
3 ^3Ag -197.6890718367
1 ^1B3u -198.9848433256
2 ^1B3u -198.4316039373
3 ^1B3u -197.9932111008
1 ^3B3u -199.0204442954
2 ^3B3u -198.5006935129
3 ^3B3u -198.0538472368
1 ^1B2u -198.9848433256
2 ^1B2u -198.4316039373
3 ^1B2u -197.9932111008
1 ^3B2u -199.0204442954
2 ^3B2u -198.5006935129
3 ^3B2u -198.0538472368
1 ^1B1g -198.8571702478
2 ^1B1g -198.4373742339
3 ^1B1g -197.6253987237
1 ^3B1g -198.8684082184
2 ^3B1g -198.5183100551
3 ^3B1g -197.6802237151
1 ^1B1u -198.5799663609
2 ^1B1u -198.4654805567
3 ^1B1u -198.4034341498
1 ^3B1u -198.9316512503
2 ^3B1u -198.8293064657
3 ^3B1u -198.0831729675
1 ^1B2g -198.9206449167
2 ^1B2g -198.4961484035
3 ^1B2g -198.0001595362
1 ^3B2g -198.9325069666
2 ^3B2g -198.5843400470
3 ^3B2g -197.9826512555
1 ^1B3g -198.9206449167
2 ^1B3g -198.4961484035
3 ^1B3g -198.0001595362
1 ^3B3g -198.9325069666
2 ^3B3g -198.5843400470
3 ^3B3g -197.9826512555
1 ^1Au -198.8337146350
2 ^1Au -198.4654814940
3 ^1Au -197.7074654754
1 ^3Au -198.8312571992
2 ^3Au -198.5549929469
3 ^3Au -197.7511132523
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1517.206 287.148
Date and time (Linux) : Wed Oct 9 10:07:45 2019
Host name : nazare020.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 25 minutes 17 seconds
Total wall time used in DALTON: 4 minutes 47 seconds
Date and time (Linux) : Wed Oct 9 10:07:45 2019
Host name : nazare020.cluster
Reference in New Issue Copy Permalink